ground_truth
stringclasses 273
values | perturbed
stringlengths 728
1.97k
|
|---|---|
# generated using pymatgen
data_Ti11O14
_symmetry_space_group_name_H-M P1
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.06026600 0.50271100 0.86162900 1
Ti Ti1 1 0.14359600 0.99811500 0.71438400 1
Ti Ti2 1 0.21474400 0.49942200 0.56846600 1
Ti Ti3 1 0.36732300 0.49095800 0.29461900 1
Ti Ti4 1 0.42824100 0.00573700 0.14963300 1
Ti Ti5 1 0.51176700 0.50592500 0.98416200 1
Ti Ti6 1 0.57355100 0.99457700 0.85522100 1
Ti Ti7 1 0.71302300 0.99957600 0.57414200 1
Ti Ti8 1 0.77616100 0.49996600 0.44429800 1
Ti Ti9 1 0.84819000 0.01393900 0.28109900 1
Ti Ti10 1 0.93060500 0.49912400 0.13312400 1
O O11 1 0.03294600 0.75891200 0.42790100 1
O O12 1 0.09586300 0.26602200 0.28787800 1
O O13 1 0.18919500 0.73921800 0.14505900 1
O O14 1 0.25844300 0.24302500 0.99747500 1
O O15 1 0.31777900 0.75124400 0.85454200 1
O O16 1 0.38873900 0.25487100 0.71541800 1
O O17 1 0.45922900 0.75134300 0.57490500 1
O O18 1 0.53499600 0.23564900 0.43330700 1
O O19 1 0.61718200 0.74172400 0.28800800 1
O O20 1 0.67337900 0.26203600 0.13605700 1
O O21 1 0.74773000 0.76830300 0.00109700 1
O O22 1 0.82453000 0.24682100 0.85338300 1
O O23 1 0.89233100 0.74233600 0.71369800 1
O O24 1 0.96469900 0.24660800 0.57474900 1
|
data_Ti11O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.02974474 0.49019825 0.85706417 1.0
Ti Ti1 1 0.14393485 1.02235678 0.69932018 1.0
Ti Ti2 1 0.24842069 0.49988415 0.55449591 1.0
Ti Ti3 1 0.36307459 0.49049498 0.27755429 1.0
Ti Ti4 1 0.41142221 -0.01557028 0.14061257 1.0
Ti Ti5 1 0.48960303 0.47054730 0.98837676 1.0
Ti Ti6 1 0.55030887 0.95514798 0.86981786 1.0
Ti Ti7 1 0.69992318 1.00143246 0.58706342 1.0
Ti Ti8 1 0.76091750 0.46572362 0.45135200 1.0
Ti Ti9 1 0.81943865 -0.01125702 0.28346665 1.0
Ti Ti10 1 0.92685344 0.49287614 0.12925273 1.0
O O11 1 0.04789473 0.73646826 0.43570769 1.0
O O12 1 0.09937309 0.26043914 0.27520503 1.0
O O13 1 0.21756040 0.73344101 0.14329553 1.0
O O14 1 0.24853038 0.28174093 1.00641800 1.0
O O15 1 0.34814071 0.76093809 0.85353793 1.0
O O16 1 0.39371915 0.22013278 0.73169970 1.0
O O17 1 0.46822182 0.78104538 0.58600467 1.0
O O18 1 0.56769569 0.19493722 0.43139655 1.0
O O19 1 0.58822563 0.74355496 0.27903267 1.0
O O20 1 0.71291205 0.22522328 0.12207250 1.0
O O21 1 0.69689234 0.80231091 -0.01006350 1.0
O O22 1 0.83399870 0.23345181 0.87146275 1.0
O O23 1 0.85349156 0.75184063 0.73322006 1.0
O O24 1 0.97811449 0.21582850 0.59002192 1.0
|
# generated using pymatgen
data_Ti11O14
_symmetry_space_group_name_H-M P1
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.06026600 0.50271100 0.86162900 1
Ti Ti1 1 0.14359600 0.99811500 0.71438400 1
Ti Ti2 1 0.21474400 0.49942200 0.56846600 1
Ti Ti3 1 0.36732300 0.49095800 0.29461900 1
Ti Ti4 1 0.42824100 0.00573700 0.14963300 1
Ti Ti5 1 0.51176700 0.50592500 0.98416200 1
Ti Ti6 1 0.57355100 0.99457700 0.85522100 1
Ti Ti7 1 0.71302300 0.99957600 0.57414200 1
Ti Ti8 1 0.77616100 0.49996600 0.44429800 1
Ti Ti9 1 0.84819000 0.01393900 0.28109900 1
Ti Ti10 1 0.93060500 0.49912400 0.13312400 1
O O11 1 0.03294600 0.75891200 0.42790100 1
O O12 1 0.09586300 0.26602200 0.28787800 1
O O13 1 0.18919500 0.73921800 0.14505900 1
O O14 1 0.25844300 0.24302500 0.99747500 1
O O15 1 0.31777900 0.75124400 0.85454200 1
O O16 1 0.38873900 0.25487100 0.71541800 1
O O17 1 0.45922900 0.75134300 0.57490500 1
O O18 1 0.53499600 0.23564900 0.43330700 1
O O19 1 0.61718200 0.74172400 0.28800800 1
O O20 1 0.67337900 0.26203600 0.13605700 1
O O21 1 0.74773000 0.76830300 0.00109700 1
O O22 1 0.82453000 0.24682100 0.85338300 1
O O23 1 0.89233100 0.74233600 0.71369800 1
O O24 1 0.96469900 0.24660800 0.57474900 1
|
data_Ti11O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.07468356 0.50389137 0.86127634 1.0
Ti Ti1 1 0.11326782 1.00095272 0.73155255 1.0
Ti Ti2 1 0.22968476 0.53402464 0.55550114 1.0
Ti Ti3 1 0.39922923 0.49039961 0.30858711 1.0
Ti Ti4 1 0.47059960 -0.00756108 0.16057633 1.0
Ti Ti5 1 0.52234483 0.50090720 0.98839000 1.0
Ti Ti6 1 0.56358762 1.03189529 0.84445358 1.0
Ti Ti7 1 0.68085370 0.99356674 0.58695049 1.0
Ti Ti8 1 0.75630352 0.50614585 0.45189817 1.0
Ti Ti9 1 0.82581689 -0.01039364 0.28223193 1.0
Ti Ti10 1 0.92278247 0.53073602 0.11698939 1.0
O O11 1 0.01194933 0.75353317 0.44319013 1.0
O O12 1 0.11302920 0.23538477 0.30561594 1.0
O O13 1 0.22810628 0.70439566 0.15846069 1.0
O O14 1 0.27253811 0.27669771 0.98600054 1.0
O O15 1 0.30249555 0.73192936 0.85023658 1.0
O O16 1 0.40262536 0.21654259 0.73229989 1.0
O O17 1 0.43937030 0.75945772 0.59489390 1.0
O O18 1 0.56256684 0.24210051 0.44691395 1.0
O O19 1 0.65302956 0.74470787 0.29135519 1.0
O O20 1 0.70010106 0.28599131 0.12840731 1.0
O O21 1 0.72559392 0.79798691 0.00319244 1.0
O O22 1 0.78388051 0.25479841 0.84774302 1.0
O O23 1 0.93766055 0.72103770 0.70561114 1.0
O O24 1 0.91613732 0.28508934 0.57005086 1.0
|
# generated using pymatgen
data_Ti11O14
_symmetry_space_group_name_H-M P1
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.06026600 0.50271100 0.86162900 1
Ti Ti1 1 0.14359600 0.99811500 0.71438400 1
Ti Ti2 1 0.21474400 0.49942200 0.56846600 1
Ti Ti3 1 0.36732300 0.49095800 0.29461900 1
Ti Ti4 1 0.42824100 0.00573700 0.14963300 1
Ti Ti5 1 0.51176700 0.50592500 0.98416200 1
Ti Ti6 1 0.57355100 0.99457700 0.85522100 1
Ti Ti7 1 0.71302300 0.99957600 0.57414200 1
Ti Ti8 1 0.77616100 0.49996600 0.44429800 1
Ti Ti9 1 0.84819000 0.01393900 0.28109900 1
Ti Ti10 1 0.93060500 0.49912400 0.13312400 1
O O11 1 0.03294600 0.75891200 0.42790100 1
O O12 1 0.09586300 0.26602200 0.28787800 1
O O13 1 0.18919500 0.73921800 0.14505900 1
O O14 1 0.25844300 0.24302500 0.99747500 1
O O15 1 0.31777900 0.75124400 0.85454200 1
O O16 1 0.38873900 0.25487100 0.71541800 1
O O17 1 0.45922900 0.75134300 0.57490500 1
O O18 1 0.53499600 0.23564900 0.43330700 1
O O19 1 0.61718200 0.74172400 0.28800800 1
O O20 1 0.67337900 0.26203600 0.13605700 1
O O21 1 0.74773000 0.76830300 0.00109700 1
O O22 1 0.82453000 0.24682100 0.85338300 1
O O23 1 0.89233100 0.74233600 0.71369800 1
O O24 1 0.96469900 0.24660800 0.57474900 1
|
data_Ti11O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.03738915 0.52057149 0.85711812 1.0
Ti Ti1 1 0.14644584 1.02510841 0.69688753 1.0
Ti Ti2 1 0.19851448 0.52107983 0.56023908 1.0
Ti Ti3 1 0.36581083 0.46918576 0.28712522 1.0
Ti Ti4 1 0.38332949 0.03881385 0.16941567 1.0
Ti Ti5 1 0.49645946 0.47232960 0.97751668 1.0
Ti Ti6 1 0.53273318 1.03600756 0.84542158 1.0
Ti Ti7 1 0.68895220 1.02277015 0.56390536 1.0
Ti Ti8 1 0.77527087 0.46433391 0.45589135 1.0
Ti Ti9 1 0.87479796 0.02926464 0.28529483 1.0
Ti Ti10 1 0.91449687 0.49351478 0.14901032 1.0
O O11 1 0.05686328 0.72010802 0.41530241 1.0
O O12 1 0.08515810 0.30008511 0.29374228 1.0
O O13 1 0.14161451 0.76349008 0.15313926 1.0
O O14 1 0.28884484 0.24384291 0.99218199 1.0
O O15 1 0.30548909 0.74985354 0.86964042 1.0
O O16 1 0.34838223 0.25906678 0.71302032 1.0
O O17 1 0.43880447 0.73668159 0.57467533 1.0
O O18 1 0.51917864 0.27489530 0.42576967 1.0
O O19 1 0.64518566 0.73758147 0.28609359 1.0
O O20 1 0.67971024 0.26059015 0.12877262 1.0
O O21 1 0.73623499 0.74607721 0.00616193 1.0
O O22 1 0.85763220 0.21745710 0.84622640 1.0
O O23 1 0.87108733 0.74748267 0.70176729 1.0
O O24 1 0.97774787 0.23578907 0.56337467 1.0
|
# generated using pymatgen
data_Ti11O14
_symmetry_space_group_name_H-M P1
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.06026600 0.50271100 0.86162900 1
Ti Ti1 1 0.14359600 0.99811500 0.71438400 1
Ti Ti2 1 0.21474400 0.49942200 0.56846600 1
Ti Ti3 1 0.36732300 0.49095800 0.29461900 1
Ti Ti4 1 0.42824100 0.00573700 0.14963300 1
Ti Ti5 1 0.51176700 0.50592500 0.98416200 1
Ti Ti6 1 0.57355100 0.99457700 0.85522100 1
Ti Ti7 1 0.71302300 0.99957600 0.57414200 1
Ti Ti8 1 0.77616100 0.49996600 0.44429800 1
Ti Ti9 1 0.84819000 0.01393900 0.28109900 1
Ti Ti10 1 0.93060500 0.49912400 0.13312400 1
O O11 1 0.03294600 0.75891200 0.42790100 1
O O12 1 0.09586300 0.26602200 0.28787800 1
O O13 1 0.18919500 0.73921800 0.14505900 1
O O14 1 0.25844300 0.24302500 0.99747500 1
O O15 1 0.31777900 0.75124400 0.85454200 1
O O16 1 0.38873900 0.25487100 0.71541800 1
O O17 1 0.45922900 0.75134300 0.57490500 1
O O18 1 0.53499600 0.23564900 0.43330700 1
O O19 1 0.61718200 0.74172400 0.28800800 1
O O20 1 0.67337900 0.26203600 0.13605700 1
O O21 1 0.74773000 0.76830300 0.00109700 1
O O22 1 0.82453000 0.24682100 0.85338300 1
O O23 1 0.89233100 0.74233600 0.71369800 1
O O24 1 0.96469900 0.24660800 0.57474900 1
|
data_Ti11O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.07156468 0.52507748 0.84204954 1.0
Ti Ti1 1 0.11731237 1.03703199 0.73307627 1.0
Ti Ti2 1 0.22405126 0.53816285 0.57522044 1.0
Ti Ti3 1 0.38015230 0.47482942 0.29188805 1.0
Ti Ti4 1 0.45690520 -0.01642733 0.15499288 1.0
Ti Ti5 1 0.50695351 0.50125615 0.99014024 1.0
Ti Ti6 1 0.57472747 0.97655162 0.84289512 1.0
Ti Ti7 1 0.68862340 0.96804574 0.59477687 1.0
Ti Ti8 1 0.79497992 0.50813705 0.45991326 1.0
Ti Ti9 1 0.81902980 -0.01985990 0.26713962 1.0
Ti Ti10 1 0.93377666 0.52600586 0.14914817 1.0
O O11 1 0.02331284 0.76731595 0.42973909 1.0
O O12 1 0.05167223 0.29290594 0.28253945 1.0
O O13 1 0.22118254 0.75936982 0.12495281 1.0
O O14 1 0.28534477 0.25524173 0.98616692 1.0
O O15 1 0.31690428 0.75073162 0.86751241 1.0
O O16 1 0.38012303 0.22554120 0.72853191 1.0
O O17 1 0.43721843 0.71203046 0.58133123 1.0
O O18 1 0.51002612 0.20185137 0.44968398 1.0
O O19 1 0.61209990 0.75725427 0.30369120 1.0
O O20 1 0.66342961 0.24460300 0.15485697 1.0
O O21 1 0.78006271 0.76414967 -0.01451121 1.0
O O22 1 0.83979015 0.27554321 0.86598697 1.0
O O23 1 0.86431894 0.73233264 0.73568929 1.0
O O24 1 0.95380592 0.26519167 0.55994021 1.0
|
# generated using pymatgen
data_Ti11O14
_symmetry_space_group_name_H-M P1
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.06026600 0.50271100 0.86162900 1
Ti Ti1 1 0.14359600 0.99811500 0.71438400 1
Ti Ti2 1 0.21474400 0.49942200 0.56846600 1
Ti Ti3 1 0.36732300 0.49095800 0.29461900 1
Ti Ti4 1 0.42824100 0.00573700 0.14963300 1
Ti Ti5 1 0.51176700 0.50592500 0.98416200 1
Ti Ti6 1 0.57355100 0.99457700 0.85522100 1
Ti Ti7 1 0.71302300 0.99957600 0.57414200 1
Ti Ti8 1 0.77616100 0.49996600 0.44429800 1
Ti Ti9 1 0.84819000 0.01393900 0.28109900 1
Ti Ti10 1 0.93060500 0.49912400 0.13312400 1
O O11 1 0.03294600 0.75891200 0.42790100 1
O O12 1 0.09586300 0.26602200 0.28787800 1
O O13 1 0.18919500 0.73921800 0.14505900 1
O O14 1 0.25844300 0.24302500 0.99747500 1
O O15 1 0.31777900 0.75124400 0.85454200 1
O O16 1 0.38873900 0.25487100 0.71541800 1
O O17 1 0.45922900 0.75134300 0.57490500 1
O O18 1 0.53499600 0.23564900 0.43330700 1
O O19 1 0.61718200 0.74172400 0.28800800 1
O O20 1 0.67337900 0.26203600 0.13605700 1
O O21 1 0.74773000 0.76830300 0.00109700 1
O O22 1 0.82453000 0.24682100 0.85338300 1
O O23 1 0.89233100 0.74233600 0.71369800 1
O O24 1 0.96469900 0.24660800 0.57474900 1
|
data_Ti11O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07661800
_cell_length_b 5.10822362
_cell_length_c 10.69932619
_cell_angle_alpha 85.73210451
_cell_angle_beta 76.32987029
_cell_angle_gamma 70.87679524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti11O14
_chemical_formula_sum 'Ti11 O14'
_cell_volume 254.72159640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.09070076 0.53078193 0.86196133 1.0
Ti Ti1 1 0.13693728 0.95877516 0.71310085 1.0
Ti Ti2 1 0.19276347 0.53349859 0.55673173 1.0
Ti Ti3 1 0.40342870 0.46523705 0.28735416 1.0
Ti Ti4 1 0.39962810 -0.00750526 0.16652037 1.0
Ti Ti5 1 0.52000877 0.54335993 0.98233119 1.0
Ti Ti6 1 0.58844749 1.03080383 0.85371512 1.0
Ti Ti7 1 0.70787496 0.96800477 0.58209733 1.0
Ti Ti8 1 0.74512106 0.48180968 0.45814943 1.0
Ti Ti9 1 0.88842522 -0.00077182 0.26875641 1.0
Ti Ti10 1 0.91173219 0.49401595 0.13657795 1.0
O O11 1 0.02550903 0.74276830 0.42405910 1.0
O O12 1 0.13748688 0.23248230 0.27131215 1.0
O O13 1 0.16956101 0.72682163 0.15326473 1.0
O O14 1 0.22788467 0.27176087 1.00697091 1.0
O O15 1 0.30063505 0.78869710 0.85495195 1.0
O O16 1 0.42032108 0.23792418 0.71283672 1.0
O O17 1 0.45206674 0.72983618 0.57845600 1.0
O O18 1 0.54392961 0.20305018 0.42256148 1.0
O O19 1 0.66883028 0.70160823 0.27639253 1.0
O O20 1 0.66246157 0.25433617 0.15360683 1.0
O O21 1 0.79638062 0.72936882 0.00674991 1.0
O O22 1 0.81594037 0.27563311 0.85388472 1.0
O O23 1 0.86513537 0.72339645 0.70329830 1.0
O O24 1 0.96988526 0.22168169 0.56235027 1.0
|
# generated using pymatgen
data_Fe3O
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 6 0.16264300 0.32528600 0.25000000 1
O O1 2 0.33333333 0.66666667 0.75000000 1
|
data_Fe3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.13116731 0.29958567 0.22971266 1.0
Fe Fe0 1 0.80307085 0.63158458 0.78469928 1.0
Fe Fe0 1 0.85718365 0.13045899 0.72696019 1.0
Fe Fe0 1 0.17689358 0.86213841 0.28692477 1.0
Fe Fe0 1 0.69960001 0.85040773 0.28145378 1.0
Fe Fe0 1 0.33595960 0.15098412 0.77751928 1.0
O O1 1 0.36776066 0.69405452 0.77328275 1.0
O O1 1 0.66582600 0.36476724 0.26361483 1.0
|
# generated using pymatgen
data_Fe3O
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 6 0.16264300 0.32528600 0.25000000 1
O O1 2 0.33333333 0.66666667 0.75000000 1
|
data_Fe3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.17163137 0.29729028 0.28868746 1.0
Fe Fe0 1 0.84784925 0.63537349 0.75301034 1.0
Fe Fe0 1 0.83030892 0.13140121 0.73575513 1.0
Fe Fe0 1 0.21582145 0.86845122 0.22518466 1.0
Fe Fe0 1 0.69419123 0.85912349 0.27527527 1.0
Fe Fe0 1 0.28661695 0.13903579 0.78436201 1.0
O O1 1 0.35855889 0.64090637 0.72157522 1.0
O O1 1 0.64570496 0.30940490 0.24173506 1.0
|
# generated using pymatgen
data_Fe3O
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 6 0.16264300 0.32528600 0.25000000 1
O O1 2 0.33333333 0.66666667 0.75000000 1
|
data_Fe3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.14903617 0.33215708 0.22085717 1.0
Fe Fe0 1 0.84870521 0.65269905 0.71917891 1.0
Fe Fe0 1 0.86241227 0.17205139 0.73090270 1.0
Fe Fe0 1 0.17747183 0.80630316 0.28998807 1.0
Fe Fe0 1 0.68694531 0.83763736 0.27208631 1.0
Fe Fe0 1 0.34162550 0.15142560 0.70739825 1.0
O O1 1 0.32495733 0.62808727 0.78981362 1.0
O O1 1 0.67585562 0.37437132 0.23780512 1.0
|
# generated using pymatgen
data_Fe3O
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 6 0.16264300 0.32528600 0.25000000 1
O O1 2 0.33333333 0.66666667 0.75000000 1
|
data_Fe3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.19262482 0.32105765 0.25651237 1.0
Fe Fe0 1 0.81766600 0.69425733 0.71308347 1.0
Fe Fe0 1 0.86874034 0.18299163 0.72469977 1.0
Fe Fe0 1 0.19779175 0.83752824 0.26025052 1.0
Fe Fe0 1 0.67611083 0.80683701 0.20952846 1.0
Fe Fe0 1 0.31494755 0.16447688 0.72466479 1.0
O O1 1 0.37449141 0.68950393 0.76652093 1.0
O O1 1 0.64240432 0.35959772 0.25177957 1.0
|
# generated using pymatgen
data_Fe3O
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 6 0.16264300 0.32528600 0.25000000 1
O O1 2 0.33333333 0.66666667 0.75000000 1
|
data_Fe3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10939020
_cell_length_b 5.10939020
_cell_length_c 4.58428900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O
_chemical_formula_sum 'Fe6 O2'
_cell_volume 103.64318758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.17564089 0.28026371 0.20710512 1.0
Fe Fe0 1 0.85527725 0.67828031 0.74601109 1.0
Fe Fe0 1 0.80676006 0.11855708 0.71898620 1.0
Fe Fe0 1 0.18997642 0.83038008 0.22405811 1.0
Fe Fe0 1 0.64023352 0.80411944 0.23433842 1.0
Fe Fe0 1 0.30267475 0.18173172 0.74819949 1.0
O O1 1 0.34251377 0.62179042 0.77556932 1.0
O O1 1 0.63681914 0.31883349 0.28970947 1.0
|
# generated using pymatgen
data_CaF
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.33333333 0.66666667 0.99987700 1
F F1 2 0.33333333 0.66666667 0.37512300 1
|
data_CaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.34844159 0.67327538 0.97147645 1.0
Ca Ca0 1 0.72851739 0.35695690 0.50849476 1.0
F F1 1 0.30120192 0.66355119 0.39862727 1.0
F F1 1 0.69050481 0.29093744 0.86749265 1.0
|
# generated using pymatgen
data_CaF
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.33333333 0.66666667 0.99987700 1
F F1 2 0.33333333 0.66666667 0.37512300 1
|
data_CaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.34980419 0.62436955 1.01611322 1.0
Ca Ca0 1 0.61448240 0.28529357 0.49881566 1.0
F F1 1 0.27870637 0.61250786 0.35418143 1.0
F F1 1 0.69622127 0.33424485 0.86342674 1.0
|
# generated using pymatgen
data_CaF
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.33333333 0.66666667 0.99987700 1
F F1 2 0.33333333 0.66666667 0.37512300 1
|
data_CaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.32540530 0.61824676 1.02492103 1.0
Ca Ca0 1 0.64971470 0.34679051 0.48234334 1.0
F F1 1 0.34441716 0.69216610 0.38575314 1.0
F F1 1 0.66146065 0.33725545 0.87005955 1.0
|
# generated using pymatgen
data_CaF
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.33333333 0.66666667 0.99987700 1
F F1 2 0.33333333 0.66666667 0.37512300 1
|
data_CaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.26300871 0.62521337 1.00685607 1.0
Ca Ca0 1 0.70199053 0.31328343 0.50764484 1.0
F F1 1 0.36442472 0.64798234 0.37372262 1.0
F F1 1 0.64506399 0.37106365 0.86804160 1.0
|
# generated using pymatgen
data_CaF
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.33333333 0.66666667 0.99987700 1
F F1 2 0.33333333 0.66666667 0.37512300 1
|
data_CaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95322002
_cell_length_b 3.95322002
_cell_length_c 6.43636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF
_chemical_formula_sum 'Ca2 F2'
_cell_volume 87.11109457
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.37126670 0.67954568 0.99284405 1.0
Ca Ca0 1 0.72201093 0.38641478 0.49062248 1.0
F F1 1 0.36902841 0.65502960 0.36090101 1.0
F F1 1 0.70521480 0.32147578 0.89949663 1.0
|
# generated using pymatgen
data_Na3Cl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 123
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.50000000 0.50000000 0.17433298 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
|
data_Na3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.47949788 0.49259391 0.16156014 1.0
Na Na0 1 0.52099158 0.53029347 0.81866314 1.0
Na Na1 1 0.01588493 0.01062464 0.48003325 1.0
Cl Cl2 1 -0.03248599 0.00172471 0.01608168 1.0
|
# generated using pymatgen
data_Na3Cl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 123
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.50000000 0.50000000 0.17433298 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
|
data_Na3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.44339444 0.50608830 0.18567354 1.0
Na Na0 1 0.53250144 0.46915791 0.80568585 1.0
Na Na1 1 0.00023236 0.01085752 0.50266549 1.0
Cl Cl2 1 0.02314573 0.03412107 0.00376250 1.0
|
# generated using pymatgen
data_Na3Cl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 123
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.50000000 0.50000000 0.17433298 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
|
data_Na3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.51096813 0.45256094 0.18805421 1.0
Na Na0 1 0.50510986 0.52434404 0.80679860 1.0
Na Na1 1 0.03900134 0.05341745 0.50351970 1.0
Cl Cl2 1 0.03328993 -0.03909564 -0.00593297 1.0
|
# generated using pymatgen
data_Na3Cl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 123
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.50000000 0.50000000 0.17433298 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
|
data_Na3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.53545760 0.46128800 0.18958310 1.0
Na Na0 1 0.51903571 0.44904682 0.83450493 1.0
Na Na1 1 -0.03437513 -0.00489587 0.48174423 1.0
Cl Cl2 1 -0.04790906 -0.01630620 -0.01478940 1.0
|
# generated using pymatgen
data_Na3Cl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 123
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.50000000 0.50000000 0.17433298 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
|
data_Na3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48641635
_cell_length_b 3.48641635
_cell_length_c 9.48696523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Cl
_chemical_formula_sum 'Na3 Cl1'
_cell_volume 115.31500125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.55278797 0.48478226 0.17169905 1.0
Na Na0 1 0.44927922 0.45452734 0.82659947 1.0
Na Na1 1 0.02118746 -0.01713005 0.50863710 1.0
Cl Cl2 1 -0.04905564 0.04785829 -0.00298270 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 2 0.33333333 0.66666667 0.00215974 1
O O1 2 0.33333333 0.66666667 0.40244026 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.31608823 0.67321747 -0.02115504 1.0
Mg Mg0 1 0.74693614 0.38851651 0.46462183 1.0
O O1 1 0.32002568 0.63559923 0.37958912 1.0
O O1 1 0.68026053 0.33450645 0.87679957 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 2 0.33333333 0.66666667 0.00215974 1
O O1 2 0.33333333 0.66666667 0.40244026 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.30407484 0.63976563 0.04045972 1.0
Mg Mg0 1 0.65228420 0.30726780 0.48244714 1.0
O O1 1 0.33257152 0.62342275 0.38075593 1.0
O O1 1 0.66357612 0.36092059 0.88667158 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 2 0.33333333 0.66666667 0.00215974 1
O O1 2 0.33333333 0.66666667 0.40244026 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.28994572 0.67673662 -0.00819212 1.0
Mg Mg0 1 0.64448596 0.26516109 0.52375226 1.0
O O1 1 0.37622331 0.73265791 0.39672006 1.0
O O1 1 0.63761974 0.26751726 0.88976669 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 2 0.33333333 0.66666667 0.00215974 1
O O1 2 0.33333333 0.66666667 0.40244026 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.34104824 0.62282451 0.01304798 1.0
Mg Mg0 1 0.68030710 0.35095160 0.48390997 1.0
O O1 1 0.27983496 0.62407774 0.40699618 1.0
O O1 1 0.63531502 0.39049136 0.92143330 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 2 0.33333333 0.66666667 0.00215974 1
O O1 2 0.33333333 0.66666667 0.40244026 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30778699
_cell_length_b 3.30778699
_cell_length_c 4.98288167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg2 O2'
_cell_volume 47.21568286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.29000934 0.60767897 -0.00641234 1.0
Mg Mg0 1 0.65071323 0.31983187 0.47454810 1.0
O O1 1 0.37722572 0.71171363 0.38597597 1.0
O O1 1 0.60218356 0.30872826 0.87355715 1.0
|
# generated using pymatgen
data_SiC2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 131
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z+1/2'
4 'y, -x, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z+1/2'
8 '-y, x, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.00000000 0.00000000 0.25000000 1
C C1 4 0.00000000 0.50000000 0.40079800 1
|
data_SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00894375 0.05959526 0.25706254 1.0
Si Si0 1 -0.04995161 0.02740302 0.73526561 1.0
C C1 1 0.02657310 0.48831465 0.42780489 1.0
C C1 1 0.03179349 0.48874641 0.62744386 1.0
C C1 1 0.52952452 0.06236358 0.89647818 1.0
C C1 1 0.44437535 0.02817764 0.10571072 1.0
|
# generated using pymatgen
data_SiC2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 131
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z+1/2'
4 'y, -x, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z+1/2'
8 '-y, x, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.00000000 0.00000000 0.25000000 1
C C1 4 0.00000000 0.50000000 0.40079800 1
|
data_SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.01110170 0.05348312 0.24390372 1.0
Si Si0 1 0.03674308 0.04043967 0.77198388 1.0
C C1 1 -0.05073978 0.53440847 0.41590502 1.0
C C1 1 -0.01309466 0.46446651 0.60313620 1.0
C C1 1 0.55405809 -0.04840653 0.90450909 1.0
C C1 1 0.53757267 0.06276096 0.07123572 1.0
|
# generated using pymatgen
data_SiC2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 131
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z+1/2'
4 'y, -x, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z+1/2'
8 '-y, x, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.00000000 0.00000000 0.25000000 1
C C1 4 0.00000000 0.50000000 0.40079800 1
|
data_SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 -0.04749288 0.00209417 0.27143219 1.0
Si Si0 1 -0.03092194 -0.04456006 0.75194515 1.0
C C1 1 -0.00159952 0.52575905 0.37512223 1.0
C C1 1 0.05332154 0.55362412 0.59705575 1.0
C C1 1 0.55899038 -0.06173994 0.91808573 1.0
C C1 1 0.56075095 -0.00085388 0.11347490 1.0
|
# generated using pymatgen
data_SiC2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 131
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z+1/2'
4 'y, -x, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z+1/2'
8 '-y, x, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.00000000 0.00000000 0.25000000 1
C C1 4 0.00000000 0.50000000 0.40079800 1
|
data_SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 -0.00862761 -0.05017115 0.26965919 1.0
Si Si0 1 0.03796873 0.05116460 0.74518582 1.0
C C1 1 -0.02115083 0.45621997 0.41278776 1.0
C C1 1 -0.03625053 0.44399276 0.62165164 1.0
C C1 1 0.48661048 0.05449445 0.88403221 1.0
C C1 1 0.53266247 -0.03287299 0.11000242 1.0
|
# generated using pymatgen
data_SiC2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 131
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z+1/2'
4 'y, -x, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z+1/2'
8 '-y, x, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.00000000 0.00000000 0.25000000 1
C C1 4 0.00000000 0.50000000 0.40079800 1
|
data_SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18576100
_cell_length_b 3.18576100
_cell_length_c 6.88027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC2
_chemical_formula_sum 'Si2 C4'
_cell_volume 69.82843456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 -0.02139864 -0.04540023 0.22308548 1.0
Si Si0 1 -0.04846575 0.01461254 0.75718432 1.0
C C1 1 0.06191068 0.50150352 0.38067531 1.0
C C1 1 0.04415393 0.49620543 0.62219880 1.0
C C1 1 0.54474019 -0.04667200 0.91872583 1.0
C C1 1 0.50333236 -0.05996838 0.09386371 1.0
|
# generated using pymatgen
data_ZnO2
_symmetry_space_group_name_H-M P2_1
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 4
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.25282400 0.37842500 0.59657900 1
Zn Zn1 2 0.25694000 0.12390800 0.09800600 1
O O2 2 0.16037800 0.47639900 0.26718300 1
O O3 2 0.18618500 0.02134800 0.77166300 1
O O4 2 0.25133200 0.45232200 0.90756600 1
O O5 2 0.25484800 0.05105100 0.40826700 1
|
data_ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.23484137 0.38012680 0.57799761 1.0
Zn Zn0 1 0.72359493 0.85783685 0.41989084 1.0
Zn Zn1 1 0.26677321 0.08816598 0.11555684 1.0
Zn Zn1 1 0.72576277 0.59102326 0.92254585 1.0
O O2 1 0.21331396 0.48203387 0.25457623 1.0
O O2 1 0.83048566 0.95625689 0.71748919 1.0
O O3 1 0.20191555 0.04985509 0.79890162 1.0
O O3 1 0.76311078 0.54754069 0.22762363 1.0
O O4 1 0.23998782 0.48104394 0.88997030 1.0
O O4 1 0.80268633 0.93388599 0.06953254 1.0
O O5 1 0.23083106 0.01538769 0.37998885 1.0
O O5 1 0.69879180 0.57898168 0.59697306 1.0
|
# generated using pymatgen
data_ZnO2
_symmetry_space_group_name_H-M P2_1
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 4
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.25282400 0.37842500 0.59657900 1
Zn Zn1 2 0.25694000 0.12390800 0.09800600 1
O O2 2 0.16037800 0.47639900 0.26718300 1
O O3 2 0.18618500 0.02134800 0.77166300 1
O O4 2 0.25133200 0.45232200 0.90756600 1
O O5 2 0.25484800 0.05105100 0.40826700 1
|
data_ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.22159913 0.36030409 0.61027561 1.0
Zn Zn0 1 0.72826091 0.89949736 0.39351249 1.0
Zn Zn1 1 0.27797427 0.15262331 0.10012741 1.0
Zn Zn1 1 0.76060839 0.59234988 0.90903953 1.0
O O2 1 0.10968206 0.48094989 0.26231576 1.0
O O2 1 0.88711784 0.99631177 0.74804062 1.0
O O3 1 0.17797254 0.02823817 0.74733966 1.0
O O3 1 0.78685587 0.55339845 0.25221235 1.0
O O4 1 0.25997591 0.43740245 0.88968234 1.0
O O4 1 0.73786285 0.98754878 0.10906486 1.0
O O5 1 0.25082345 0.05818480 0.39054165 1.0
O O5 1 0.72330417 0.55177522 0.59647279 1.0
|
# generated using pymatgen
data_ZnO2
_symmetry_space_group_name_H-M P2_1
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 4
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.25282400 0.37842500 0.59657900 1
Zn Zn1 2 0.25694000 0.12390800 0.09800600 1
O O2 2 0.16037800 0.47639900 0.26718300 1
O O3 2 0.18618500 0.02134800 0.77166300 1
O O4 2 0.25133200 0.45232200 0.90756600 1
O O5 2 0.25484800 0.05105100 0.40826700 1
|
data_ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.29826063 0.40366736 0.60151079 1.0
Zn Zn0 1 0.74660541 0.85804127 0.37860670 1.0
Zn Zn1 1 0.20817538 0.10988225 0.10214209 1.0
Zn Zn1 1 0.79066916 0.65685181 0.88892745 1.0
O O2 1 0.21372724 0.46637673 0.27176812 1.0
O O2 1 0.82109903 0.95995261 0.74619427 1.0
O O3 1 0.18645535 0.00538347 0.77524405 1.0
O O3 1 0.76590063 0.55376937 0.24461096 1.0
O O4 1 0.30611738 0.48653153 0.92855961 1.0
O O4 1 0.77214624 0.91728882 0.06613286 1.0
O O5 1 0.27926159 0.06795924 0.38351018 1.0
O O5 1 0.73405499 0.53675723 0.60544270 1.0
|
# generated using pymatgen
data_ZnO2
_symmetry_space_group_name_H-M P2_1
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 4
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.25282400 0.37842500 0.59657900 1
Zn Zn1 2 0.25694000 0.12390800 0.09800600 1
O O2 2 0.16037800 0.47639900 0.26718300 1
O O3 2 0.18618500 0.02134800 0.77166300 1
O O4 2 0.25133200 0.45232200 0.90756600 1
O O5 2 0.25484800 0.05105100 0.40826700 1
|
data_ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.20445827 0.41332172 0.58216979 1.0
Zn Zn0 1 0.72571893 0.86087543 0.39665989 1.0
Zn Zn1 1 0.20640370 0.12691980 0.10869838 1.0
Zn Zn1 1 0.70236262 0.60921287 0.91007564 1.0
O O2 1 0.15790347 0.45693766 0.24701246 1.0
O O2 1 0.86895778 0.94684736 0.74420344 1.0
O O3 1 0.21362338 0.01906168 0.79837774 1.0
O O3 1 0.77665810 0.49143948 0.21814293 1.0
O O4 1 0.26107207 0.47793028 0.90703857 1.0
O O4 1 0.71272899 0.91659439 0.11693501 1.0
O O5 1 0.27627533 0.08345717 0.42117244 1.0
O O5 1 0.69341499 0.56702415 0.56984373 1.0
|
# generated using pymatgen
data_ZnO2
_symmetry_space_group_name_H-M P2_1
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 4
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806711
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.25282400 0.37842500 0.59657900 1
Zn Zn1 2 0.25694000 0.12390800 0.09800600 1
O O2 2 0.16037800 0.47639900 0.26718300 1
O O3 2 0.18618500 0.02134800 0.77166300 1
O O4 2 0.25133200 0.45232200 0.90756600 1
O O5 2 0.25484800 0.05105100 0.40826700 1
|
data_ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56244700
_cell_length_b 5.34272800
_cell_length_c 7.10406693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.65328875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 135.06806702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.23571652 0.35107185 0.59288731 1.0
Zn Zn0 1 0.73079339 0.91142534 0.42493774 1.0
Zn Zn1 1 0.21439374 0.10900896 0.10743870 1.0
Zn Zn1 1 0.74744306 0.63044952 0.91802015 1.0
O O2 1 0.17436187 0.50579742 0.24647982 1.0
O O2 1 0.85717331 0.95483176 0.73032757 1.0
O O3 1 0.20596632 0.02844616 0.77208134 1.0
O O3 1 0.84599722 0.50245494 0.21440048 1.0
O O4 1 0.25633414 0.44244802 0.92371312 1.0
O O4 1 0.71993494 0.95525627 0.08195942 1.0
O O5 1 0.21171260 0.04489146 0.41713626 1.0
O O5 1 0.78990408 0.55941514 0.57062892 1.0
|
# generated using pymatgen
data_Fe11O12
_symmetry_space_group_name_H-M P-1
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.08271700 0.32057000 0.16263000 1
Fe Fe1 2 0.16357600 0.67634000 0.32262400 1
Fe Fe2 2 0.24095700 0.00052800 0.51984200 1
Fe Fe3 2 0.32698800 0.32519700 0.67167800 1
Fe Fe4 2 0.40880900 0.67561500 0.83633800 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
O O6 2 0.04407500 0.63882800 0.08106600 1
O O7 2 0.13214900 0.00686900 0.26284300 1
O O8 2 0.20430400 0.34194200 0.40239000 1
O O9 2 0.27372400 0.65817500 0.59524900 1
O O10 2 0.40098900 0.00370300 0.73413100 1
O O11 2 0.44150100 0.33572400 0.92602600 1
|
data_Fe11O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.07351790 0.32265346 0.19324470 1.0
Fe Fe0 1 0.91760366 0.66514695 0.85679273 1.0
Fe Fe1 1 0.13956928 0.69037632 0.34178772 1.0
Fe Fe1 1 0.86948946 0.31647765 0.67709238 1.0
Fe Fe2 1 0.21022049 -0.01337140 0.52526551 1.0
Fe Fe2 1 0.75247868 1.01698970 0.50241771 1.0
Fe Fe3 1 0.30054634 0.34184747 0.68095267 1.0
Fe Fe3 1 0.67198979 0.69068817 0.34203244 1.0
Fe Fe4 1 0.39096936 0.70470214 0.85831131 1.0
Fe Fe4 1 0.60401639 0.31583926 0.13706723 1.0
Fe Fe5 1 0.52223136 -0.01778230 0.01922783 1.0
O O6 1 0.02512099 0.65283029 0.08285676 1.0
O O6 1 0.93809565 0.38009778 0.91445757 1.0
O O7 1 0.14676252 0.00362773 0.25081073 1.0
O O7 1 0.89849501 1.00219911 0.73765110 1.0
O O8 1 0.23766483 0.33287470 0.40486830 1.0
O O8 1 0.80745441 0.66416778 0.57477401 1.0
O O9 1 0.28594232 0.67635407 0.57822041 1.0
O O9 1 0.70760936 0.33966676 0.38779302 1.0
O O10 1 0.43713552 -0.00222483 0.73148442 1.0
O O10 1 0.58725113 0.97085871 0.27639371 1.0
O O11 1 0.46060697 0.31113877 0.90717594 1.0
O O11 1 0.52029663 0.69272360 0.06344639 1.0
|
# generated using pymatgen
data_Fe11O12
_symmetry_space_group_name_H-M P-1
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.08271700 0.32057000 0.16263000 1
Fe Fe1 2 0.16357600 0.67634000 0.32262400 1
Fe Fe2 2 0.24095700 0.00052800 0.51984200 1
Fe Fe3 2 0.32698800 0.32519700 0.67167800 1
Fe Fe4 2 0.40880900 0.67561500 0.83633800 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
O O6 2 0.04407500 0.63882800 0.08106600 1
O O7 2 0.13214900 0.00686900 0.26284300 1
O O8 2 0.20430400 0.34194200 0.40239000 1
O O9 2 0.27372400 0.65817500 0.59524900 1
O O10 2 0.40098900 0.00370300 0.73413100 1
O O11 2 0.44150100 0.33572400 0.92602600 1
|
data_Fe11O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.07756285 0.29534597 0.15782786 1.0
Fe Fe0 1 0.93076598 0.66103083 0.85145376 1.0
Fe Fe1 1 0.13997693 0.70283968 0.29909788 1.0
Fe Fe1 1 0.80967755 0.31349598 0.68667205 1.0
Fe Fe2 1 0.26556837 0.01776138 0.49002057 1.0
Fe Fe2 1 0.75108197 1.00078666 0.47452855 1.0
Fe Fe3 1 0.32355373 0.35159468 0.68128076 1.0
Fe Fe3 1 0.69395616 0.68139907 0.29262140 1.0
Fe Fe4 1 0.38279973 0.64652045 0.82890719 1.0
Fe Fe4 1 0.60983251 0.32002466 0.15176690 1.0
Fe Fe5 1 0.46712545 -0.01349497 0.00725063 1.0
O O6 1 0.03243823 0.63382303 0.09389332 1.0
O O6 1 0.92695505 0.35345749 0.93779835 1.0
O O7 1 0.14996776 -0.01284660 0.28749229 1.0
O O7 1 0.85121897 0.97075262 0.75861283 1.0
O O8 1 0.17690928 0.33819687 0.39834204 1.0
O O8 1 0.81764712 0.64698990 0.57481484 1.0
O O9 1 0.27201591 0.63855695 0.61479330 1.0
O O9 1 0.69958323 0.35304968 0.41187672 1.0
O O10 1 0.42334977 0.00057206 0.72693361 1.0
O O10 1 0.56944712 1.00865416 0.26603107 1.0
O O11 1 0.46194478 0.32523179 0.89295624 1.0
O O11 1 0.54916421 0.66263585 0.05093962 1.0
|
# generated using pymatgen
data_Fe11O12
_symmetry_space_group_name_H-M P-1
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.08271700 0.32057000 0.16263000 1
Fe Fe1 2 0.16357600 0.67634000 0.32262400 1
Fe Fe2 2 0.24095700 0.00052800 0.51984200 1
Fe Fe3 2 0.32698800 0.32519700 0.67167800 1
Fe Fe4 2 0.40880900 0.67561500 0.83633800 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
O O6 2 0.04407500 0.63882800 0.08106600 1
O O7 2 0.13214900 0.00686900 0.26284300 1
O O8 2 0.20430400 0.34194200 0.40239000 1
O O9 2 0.27372400 0.65817500 0.59524900 1
O O10 2 0.40098900 0.00370300 0.73413100 1
O O11 2 0.44150100 0.33572400 0.92602600 1
|
data_Fe11O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.09666115 0.33042031 0.14607291 1.0
Fe Fe0 1 0.88459215 0.66011152 0.86655334 1.0
Fe Fe1 1 0.13786144 0.69185219 0.30704283 1.0
Fe Fe1 1 0.83200540 0.30548478 0.66646348 1.0
Fe Fe2 1 0.27106335 0.02284929 0.48122785 1.0
Fe Fe2 1 0.76968089 1.01448219 0.47626968 1.0
Fe Fe3 1 0.35386542 0.34239895 0.65855208 1.0
Fe Fe3 1 0.65713750 0.66646614 0.32051303 1.0
Fe Fe4 1 0.41814175 0.70376145 0.80270211 1.0
Fe Fe4 1 0.59240376 0.29668558 0.18581655 1.0
Fe Fe5 1 0.49088537 0.01042340 0.00716643 1.0
O O6 1 0.04400476 0.61453161 0.10652646 1.0
O O6 1 0.93552343 0.36253951 0.94817511 1.0
O O7 1 0.11950775 -0.01415778 0.26680014 1.0
O O7 1 0.85375972 0.97141637 0.73781181 1.0
O O8 1 0.17425184 0.34975396 0.43658668 1.0
O O8 1 0.78325394 0.63464681 0.60370539 1.0
O O9 1 0.25812925 0.68320489 0.57056454 1.0
O O9 1 0.72441765 0.31749470 0.39496537 1.0
O O10 1 0.43574331 -0.02450616 0.70008680 1.0
O O10 1 0.60877116 1.01015396 0.23846298 1.0
O O11 1 0.42026808 0.32886950 0.92082382 1.0
O O11 1 0.54157458 0.67575041 0.10615742 1.0
|
# generated using pymatgen
data_Fe11O12
_symmetry_space_group_name_H-M P-1
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.08271700 0.32057000 0.16263000 1
Fe Fe1 2 0.16357600 0.67634000 0.32262400 1
Fe Fe2 2 0.24095700 0.00052800 0.51984200 1
Fe Fe3 2 0.32698800 0.32519700 0.67167800 1
Fe Fe4 2 0.40880900 0.67561500 0.83633800 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
O O6 2 0.04407500 0.63882800 0.08106600 1
O O7 2 0.13214900 0.00686900 0.26284300 1
O O8 2 0.20430400 0.34194200 0.40239000 1
O O9 2 0.27372400 0.65817500 0.59524900 1
O O10 2 0.40098900 0.00370300 0.73413100 1
O O11 2 0.44150100 0.33572400 0.92602600 1
|
data_Fe11O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.11552565 0.32012716 0.13782255 1.0
Fe Fe0 1 0.92041362 0.69220387 0.83601287 1.0
Fe Fe1 1 0.18896741 0.68064253 0.32163705 1.0
Fe Fe1 1 0.81445901 0.35351935 0.70157626 1.0
Fe Fe2 1 0.24294920 0.00535832 0.51786790 1.0
Fe Fe2 1 0.77981039 0.97708685 0.48600022 1.0
Fe Fe3 1 0.32984702 0.30206468 0.66755330 1.0
Fe Fe3 1 0.69112047 0.67850710 0.32608125 1.0
Fe Fe4 1 0.43234132 0.68624556 0.84845366 1.0
Fe Fe4 1 0.57415219 0.32753718 0.17156510 1.0
Fe Fe5 1 0.48163459 -0.02953960 0.04245653 1.0
O O6 1 0.04355692 0.62457366 0.08239266 1.0
O O6 1 0.94630319 0.34448228 0.93128562 1.0
O O7 1 0.13155643 -0.00407937 0.28388456 1.0
O O7 1 0.88223796 0.96392080 0.74455852 1.0
O O8 1 0.23801856 0.34418133 0.38202631 1.0
O O8 1 0.80945804 0.64192216 0.59865729 1.0
O O9 1 0.27139319 0.63787054 0.60853635 1.0
O O9 1 0.71503818 0.31298778 0.43844820 1.0
O O10 1 0.39761973 0.00035278 0.74304753 1.0
O O10 1 0.59790253 0.97734057 0.28637009 1.0
O O11 1 0.42286726 0.34571690 0.95191019 1.0
O O11 1 0.56730776 0.63431904 0.08850538 1.0
|
# generated using pymatgen
data_Fe11O12
_symmetry_space_group_name_H-M P-1
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.08271700 0.32057000 0.16263000 1
Fe Fe1 2 0.16357600 0.67634000 0.32262400 1
Fe Fe2 2 0.24095700 0.00052800 0.51984200 1
Fe Fe3 2 0.32698800 0.32519700 0.67167800 1
Fe Fe4 2 0.40880900 0.67561500 0.83633800 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
O O6 2 0.04407500 0.63882800 0.08106600 1
O O7 2 0.13214900 0.00686900 0.26284300 1
O O8 2 0.20430400 0.34194200 0.40239000 1
O O9 2 0.27372400 0.65817500 0.59524900 1
O O10 2 0.40098900 0.00370300 0.73413100 1
O O11 2 0.44150100 0.33572400 0.92602600 1
|
data_Fe11O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24220600
_cell_length_b 6.83967106
_cell_length_c 6.89965067
_cell_angle_alpha 71.81697072
_cell_angle_beta 63.59809397
_cell_angle_gamma 76.28061641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe11O12
_chemical_formula_sum 'Fe11 O12'
_cell_volume 248.99528409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.06968499 0.33006329 0.17495785 1.0
Fe Fe0 1 0.92413949 0.70583046 0.81270286 1.0
Fe Fe1 1 0.16913698 0.68906125 0.30934873 1.0
Fe Fe1 1 0.85984608 0.30944831 0.68753509 1.0
Fe Fe2 1 0.27158863 -0.00804103 0.50495947 1.0
Fe Fe2 1 0.74486787 0.99629967 0.49899055 1.0
Fe Fe3 1 0.29743816 0.34247337 0.69575354 1.0
Fe Fe3 1 0.66873012 0.65380879 0.35928086 1.0
Fe Fe4 1 0.37792140 0.68149742 0.85270984 1.0
Fe Fe4 1 0.61925305 0.31937914 0.16295340 1.0
Fe Fe5 1 0.49571778 0.02230276 -0.02048768 1.0
O O6 1 0.01563591 0.66059470 0.08218762 1.0
O O6 1 0.98443732 0.33683182 0.91491222 1.0
O O7 1 0.11529674 0.03690105 0.23940907 1.0
O O7 1 0.88489946 1.00447370 0.73435049 1.0
O O8 1 0.18343563 0.35998773 0.39812376 1.0
O O8 1 0.77056800 0.63651917 0.62725933 1.0
O O9 1 0.23786863 0.68309009 0.60775549 1.0
O O9 1 0.71113496 0.36771511 0.41053827 1.0
O O10 1 0.41123069 -0.00767260 0.75920116 1.0
O O10 1 0.59181798 1.00719985 0.28366734 1.0
O O11 1 0.42809237 0.34331201 0.92372874 1.0
O O11 1 0.55092598 0.66253853 0.10402660 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 14
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543867
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.09142100 0.19879800 0.06202700 1
Fe Fe1 4 0.17360700 0.70808100 0.71073600 1
Fe Fe2 4 0.45910700 0.22572400 0.42358200 1
S S3 4 0.13129400 0.06706800 0.80979800 1
S S4 4 0.24152800 0.58554700 0.97565300 1
S S5 4 0.40726900 0.07334100 0.16116900 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543870
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.08514269 0.20119505 0.08148425 1.0
Fe Fe0 1 0.89551621 0.78600010 0.92805807 1.0
Fe Fe0 1 0.89139304 0.69909490 0.45500569 1.0
Fe Fe0 1 0.06770295 0.29900280 0.56269198 1.0
Fe Fe1 1 0.17457570 0.70098631 0.71330866 1.0
Fe Fe1 1 0.79763309 0.31323872 0.26913150 1.0
Fe Fe1 1 0.81578872 0.21551691 0.76624360 1.0
Fe Fe1 1 0.15849306 0.78368462 0.22123473 1.0
Fe Fe2 1 0.46195522 0.23070247 0.39873406 1.0
Fe Fe2 1 0.54887715 0.76358485 0.59561936 1.0
Fe Fe2 1 0.51969007 0.69688320 0.08494986 1.0
Fe Fe2 1 0.47748960 0.25923514 0.91926980 1.0
S S3 1 0.10627755 0.05965130 0.79158236 1.0
S S3 1 0.84030863 0.93556038 0.19882109 1.0
S S3 1 0.88549100 0.55831905 0.67306255 1.0
S S3 1 0.15111943 0.42240020 0.30181778 1.0
S S4 1 0.22731323 0.57950441 0.96335362 1.0
S S4 1 0.75161453 0.41096673 0.03402322 1.0
S S4 1 0.75467429 0.09339219 0.52437439 1.0
S S4 1 0.21892378 0.91270674 0.47499164 1.0
S S5 1 0.39358367 0.09986492 0.14080699 1.0
S S5 1 0.59580765 0.90254808 0.82416928 1.0
S S5 1 0.60316357 0.57463172 0.32746669 1.0
S S5 1 0.39127393 0.39416851 0.67823522 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 14
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543867
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.09142100 0.19879800 0.06202700 1
Fe Fe1 4 0.17360700 0.70808100 0.71073600 1
Fe Fe2 4 0.45910700 0.22572400 0.42358200 1
S S3 4 0.13129400 0.06706800 0.80979800 1
S S4 4 0.24152800 0.58554700 0.97565300 1
S S5 4 0.40726900 0.07334100 0.16116900 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543870
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.11242403 0.22969959 0.03818197 1.0
Fe Fe0 1 0.90556929 0.83192688 0.93781613 1.0
Fe Fe0 1 0.88648336 0.69170037 0.42752606 1.0
Fe Fe0 1 0.11569926 0.28288125 0.58120750 1.0
Fe Fe1 1 0.16167200 0.74003148 0.72647324 1.0
Fe Fe1 1 0.84482422 0.29781760 0.28396272 1.0
Fe Fe1 1 0.83339062 0.17913911 0.76429376 1.0
Fe Fe1 1 0.17122681 0.82058836 0.21189839 1.0
Fe Fe2 1 0.48898673 0.23512914 0.40336882 1.0
Fe Fe2 1 0.51093172 0.76333652 0.58037645 1.0
Fe Fe2 1 0.56748454 0.73204642 0.06334219 1.0
Fe Fe2 1 0.47204092 0.29806869 0.92598472 1.0
S S3 1 0.12582397 0.04144080 0.82435001 1.0
S S3 1 0.87754934 0.90578900 0.17675189 1.0
S S3 1 0.89585283 0.58137201 0.67299317 1.0
S S3 1 0.14021385 0.39886662 0.30284519 1.0
S S4 1 0.22061323 0.56906809 0.96744027 1.0
S S4 1 0.76930677 0.38530954 0.00542323 1.0
S S4 1 0.78764775 0.08339827 0.52415473 1.0
S S4 1 0.25176420 0.90024079 0.47621541 1.0
S S5 1 0.43007963 0.06338759 0.16829387 1.0
S S5 1 0.59830576 0.95169999 0.82855556 1.0
S S5 1 0.56217824 0.53988993 0.32084526 1.0
S S5 1 0.42045745 0.44055859 0.64787835 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 14
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543867
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.09142100 0.19879800 0.06202700 1
Fe Fe1 4 0.17360700 0.70808100 0.71073600 1
Fe Fe2 4 0.45910700 0.22572400 0.42358200 1
S S3 4 0.13129400 0.06706800 0.80979800 1
S S4 4 0.24152800 0.58554700 0.97565300 1
S S5 4 0.40726900 0.07334100 0.16116900 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543870
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.10517887 0.18463187 0.05917653 1.0
Fe Fe0 1 0.88858845 0.81186212 0.94449092 1.0
Fe Fe0 1 0.91120647 0.73064635 0.46057381 1.0
Fe Fe0 1 0.11154606 0.28295259 0.54592955 1.0
Fe Fe1 1 0.15350310 0.68282612 0.72626537 1.0
Fe Fe1 1 0.84976392 0.28905482 0.29041356 1.0
Fe Fe1 1 0.83506215 0.20571535 0.77667682 1.0
Fe Fe1 1 0.19300164 0.77331365 0.22585006 1.0
Fe Fe2 1 0.47783955 0.25345594 0.44764500 1.0
Fe Fe2 1 0.55550880 0.76530078 0.59415131 1.0
Fe Fe2 1 0.54065994 0.73374841 0.08511209 1.0
Fe Fe2 1 0.42975275 0.30248352 0.93757062 1.0
S S3 1 0.11625793 0.06610731 0.82198865 1.0
S S3 1 0.85866456 0.94621115 0.19758598 1.0
S S3 1 0.89769362 0.56852965 0.69005100 1.0
S S3 1 0.16154303 0.42840241 0.30880107 1.0
S S4 1 0.22362632 0.55306284 0.99728708 1.0
S S4 1 0.76812949 0.41339658 0.00348398 1.0
S S4 1 0.73062407 0.08386952 0.52316888 1.0
S S4 1 0.22457968 0.92258796 0.47446708 1.0
S S5 1 0.43737839 0.07653872 0.17940413 1.0
S S5 1 0.59482684 0.90621162 0.83720655 1.0
S S5 1 0.60825127 0.56734323 0.36388865 1.0
S S5 1 0.41417375 0.39222437 0.68609340 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 14
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543867
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.09142100 0.19879800 0.06202700 1
Fe Fe1 4 0.17360700 0.70808100 0.71073600 1
Fe Fe2 4 0.45910700 0.22572400 0.42358200 1
S S3 4 0.13129400 0.06706800 0.80979800 1
S S4 4 0.24152800 0.58554700 0.97565300 1
S S5 4 0.40726900 0.07334100 0.16116900 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543870
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.07502835 0.20078089 0.05734731 1.0
Fe Fe0 1 0.92085368 0.79589347 0.94069248 1.0
Fe Fe0 1 0.93607701 0.72404526 0.44866813 1.0
Fe Fe0 1 0.10288743 0.27828020 0.55637105 1.0
Fe Fe1 1 0.14338338 0.71128613 0.69328780 1.0
Fe Fe1 1 0.79677795 0.25998357 0.29114678 1.0
Fe Fe1 1 0.84557243 0.21706744 0.78927272 1.0
Fe Fe1 1 0.14541302 0.77670148 0.20954848 1.0
Fe Fe2 1 0.44042497 0.26088310 0.41033179 1.0
Fe Fe2 1 0.54459621 0.77618990 0.58019202 1.0
Fe Fe2 1 0.54298347 0.73819359 0.07882867 1.0
Fe Fe2 1 0.43326050 0.28383299 0.93787960 1.0
S S3 1 0.11496176 0.03460120 0.80664318 1.0
S S3 1 0.89206404 0.94599717 0.19125919 1.0
S S3 1 0.85474394 0.59986513 0.68360175 1.0
S S3 1 0.14810832 0.41417803 0.31155972 1.0
S S4 1 0.27187288 0.61545344 0.95946948 1.0
S S4 1 0.76966100 0.44534781 0.01014581 1.0
S S4 1 0.73557559 0.06021295 0.51517830 1.0
S S4 1 0.24155560 0.94518528 0.47529793 1.0
S S5 1 0.43493167 0.09228093 0.16972986 1.0
S S5 1 0.58490271 0.90110472 0.86125570 1.0
S S5 1 0.62233017 0.58506869 0.35258473 1.0
S S5 1 0.42132587 0.40445913 0.68100861 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 14
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543867
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.09142100 0.19879800 0.06202700 1
Fe Fe1 4 0.17360700 0.70808100 0.71073600 1
Fe Fe2 4 0.45910700 0.22572400 0.42358200 1
S S3 4 0.13129400 0.06706800 0.80979800 1
S S4 4 0.24152800 0.58554700 0.97565300 1
S S5 4 0.40726900 0.07334100 0.16116900 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52039600
_cell_length_b 5.64679900
_cell_length_c 7.94089220
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.09275582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe12 S12'
_cell_volume 292.32543870
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.10750493 0.16966819 0.08525426 1.0
Fe Fe0 1 0.91881668 0.83621526 0.93173272 1.0
Fe Fe0 1 0.89912871 0.69750010 0.42924167 1.0
Fe Fe0 1 0.12034821 0.33614053 0.56612284 1.0
Fe Fe1 1 0.18873881 0.73077988 0.72554164 1.0
Fe Fe1 1 0.83155811 0.29922231 0.29066534 1.0
Fe Fe1 1 0.83377537 0.18426605 0.77847356 1.0
Fe Fe1 1 0.18695026 0.78369958 0.21810718 1.0
Fe Fe2 1 0.48769692 0.21114485 0.43567350 1.0
Fe Fe2 1 0.56560766 0.78679236 0.57568416 1.0
Fe Fe2 1 0.52762379 0.74281984 0.07719498 1.0
Fe Fe2 1 0.48358784 0.27136848 0.93335221 1.0
S S3 1 0.12020077 0.09998249 0.82140042 1.0
S S3 1 0.86274930 0.93964329 0.17866615 1.0
S S3 1 0.86183858 0.54680917 0.71279996 1.0
S S3 1 0.14457636 0.45218877 0.32666292 1.0
S S4 1 0.21881766 0.58872865 0.97701003 1.0
S S4 1 0.74072699 0.38720854 0.00722934 1.0
S S4 1 0.76896439 0.11986531 0.51698844 1.0
S S4 1 0.26742399 0.93249416 0.49399780 1.0
S S5 1 0.42480118 0.05141151 0.17999500 1.0
S S5 1 0.58304773 0.94402650 0.82384446 1.0
S S5 1 0.56696036 0.58798876 0.34356602 1.0
S S5 1 0.42234657 0.43475294 0.66286109 1.0
|
# generated using pymatgen
data_Fe2O3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
O O2 3 0.00000000 0.50000000 0.50000000 1
|
data_Fe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.00051891 -0.01066127 0.01349217 1.0
Fe Fe1 1 0.48086351 0.54654884 0.49976666 1.0
O O2 1 -0.03987936 0.45801746 0.51225347 1.0
O O2 1 0.46201129 -0.03556901 0.47647071 1.0
O O2 1 0.47690899 0.45461407 -0.01906969 1.0
|
# generated using pymatgen
data_Fe2O3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
O O2 3 0.00000000 0.50000000 0.50000000 1
|
data_Fe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.00616854 0.03066474 -0.00149046 1.0
Fe Fe1 1 0.50768739 0.48628375 0.53844955 1.0
O O2 1 -0.05200724 0.49612180 0.54052064 1.0
O O2 1 0.50376691 -0.04598647 0.49595688 1.0
O O2 1 0.47424883 0.44982207 0.03053441 1.0
|
# generated using pymatgen
data_Fe2O3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
O O2 3 0.00000000 0.50000000 0.50000000 1
|
data_Fe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.02769345 0.03062500 0.03068024 1.0
Fe Fe1 1 0.54790865 0.49272531 0.45232059 1.0
O O2 1 -0.01000497 0.48994049 0.46684444 1.0
O O2 1 0.49801195 0.03223962 0.45812424 1.0
O O2 1 0.53790425 0.51615371 -0.04399008 1.0
|
# generated using pymatgen
data_Fe2O3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
O O2 3 0.00000000 0.50000000 0.50000000 1
|
data_Fe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.04371450 -0.02176649 0.02724460 1.0
Fe Fe1 1 0.50122081 0.51603196 0.46401348 1.0
O O2 1 -0.04633397 0.46935289 0.46616517 1.0
O O2 1 0.47383239 0.02236432 0.54684072 1.0
O O2 1 0.52143269 0.50867623 0.03452563 1.0
|
# generated using pymatgen
data_Fe2O3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
O O2 3 0.00000000 0.50000000 0.50000000 1
|
data_Fe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78851200
_cell_length_b 3.78851200
_cell_length_c 3.78851200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe2 O3'
_cell_volume 54.37584283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.00372872 -0.01461475 0.01524834 1.0
Fe Fe1 1 0.46239257 0.49011901 0.45364877 1.0
O O2 1 0.01482919 0.47582022 0.53789398 1.0
O O2 1 0.51811345 -0.03514702 0.50642354 1.0
O O2 1 0.54573908 0.47771557 -0.03612224 1.0
|
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
|
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.04299333 0.05812387 0.02558059 1.0
Co Co1 1 0.49584935 0.44640370 0.43049336 1.0
|
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
|
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.02934170 -0.00975052 -0.05977798 1.0
Co Co1 1 0.56168893 0.49221442 0.46085632 1.0
|
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
|
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.06787325 0.06822025 0.03628761 1.0
Co Co1 1 0.55291339 0.48655412 0.54168389 1.0
|
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
|
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.02906188 -0.06319200 -0.00876057 1.0
Co Co1 1 0.48109811 0.55387963 0.44704986 1.0
|
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 221
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
|
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83902610
_cell_length_b 2.83902610
_cell_length_c 2.83902610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.88274682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.03456044 0.03573042 -0.05831359 1.0
Co Co1 1 0.47222687 0.46994469 0.51319101 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.33333333 0.66666667 0.00059170 1
O O1 2 0.33333333 0.66666667 0.37971830 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.41881803 0.71621892 0.00675805 1.0
Zn Zn0 1 0.66069089 0.34653673 0.47294735 1.0
O O1 1 0.27705815 0.65614443 0.35481065 1.0
O O1 1 0.60319666 0.30301202 0.84720209 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.33333333 0.66666667 0.00059170 1
O O1 2 0.33333333 0.66666667 0.37971830 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25828991 0.60732469 0.02206423 1.0
Zn Zn0 1 0.61670006 0.32946628 0.52542494 1.0
O O1 1 0.37319104 0.70976085 0.40942450 1.0
O O1 1 0.65965515 0.31006806 0.85914722 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.33333333 0.66666667 0.00059170 1
O O1 2 0.33333333 0.66666667 0.37971830 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.37560835 0.68153975 0.00294823 1.0
Zn Zn0 1 0.68401506 0.29310184 0.53300316 1.0
O O1 1 0.29310106 0.69270548 0.37149040 1.0
O O1 1 0.66904655 0.40356008 0.91684509 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.33333333 0.66666667 0.00059170 1
O O1 2 0.33333333 0.66666667 0.37971830 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.31518316 0.59592254 0.00391903 1.0
Zn Zn0 1 0.66941834 0.26832325 0.47654670 1.0
O O1 1 0.34660273 0.65271722 0.38486850 1.0
O O1 1 0.68708813 0.39214046 0.89063457 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.33333333 0.66666667 0.00059170 1
O O1 2 0.33333333 0.66666667 0.37971830 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23735102
_cell_length_b 3.23735102
_cell_length_c 5.22206130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 47.39714481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.38389312 0.64720291 0.00358077 1.0
Zn Zn0 1 0.60481331 0.31910133 0.48130006 1.0
O O1 1 0.25637116 0.61247476 0.40124332 1.0
O O1 1 0.58873322 0.28949181 0.88980146 1.0
|
# generated using pymatgen
data_MoC
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711950
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 4 0.33333333 0.66666667 0.42383200 1
Mo Mo1 2 0.00000000 0.00000000 0.25000000 1
C C2 4 0.33333333 0.66666667 0.83354000 1
C C3 2 0.00000000 0.00000000 0.00000000 1
|
data_MoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711952
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.40663386 0.71772440 0.43492756 1.0
Mo Mo0 1 0.68264790 0.36139508 0.56883510 1.0
Mo Mo0 1 0.57010660 0.26714499 0.91440914 1.0
Mo Mo0 1 0.30873662 0.62881862 0.07602330 1.0
Mo Mo1 1 -0.06298210 -0.01650619 0.25219719 1.0
Mo Mo1 1 -0.01715403 0.02915883 0.75142049 1.0
C C2 1 0.29957519 0.69615395 0.83856312 1.0
C C2 1 0.67926104 0.31442229 0.15726474 1.0
C C2 1 0.63760323 0.36550982 0.32767773 1.0
C C2 1 0.35651480 0.69560763 0.65688524 1.0
C C3 1 -0.05230058 0.02217554 -0.00354135 1.0
C C3 1 0.03360407 -0.05137844 0.49559435 1.0
|
# generated using pymatgen
data_MoC
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711950
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 4 0.33333333 0.66666667 0.42383200 1
Mo Mo1 2 0.00000000 0.00000000 0.25000000 1
C C2 4 0.33333333 0.66666667 0.83354000 1
C C3 2 0.00000000 0.00000000 0.00000000 1
|
data_MoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711952
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33517939 0.70665624 0.42148562 1.0
Mo Mo0 1 0.72638913 0.37915613 0.58522899 1.0
Mo Mo0 1 0.62204987 0.30784226 0.92901118 1.0
Mo Mo0 1 0.35392138 0.63751480 0.08588357 1.0
Mo Mo1 1 0.04380970 0.04891164 0.24366806 1.0
Mo Mo1 1 -0.00107662 0.00732416 0.73989462 1.0
C C2 1 0.35917714 0.59750531 0.82565687 1.0
C C2 1 0.66610768 0.31996710 0.16152765 1.0
C C2 1 0.69424690 0.40070254 0.33925294 1.0
C C2 1 0.30910482 0.64961357 0.66483658 1.0
C C3 1 0.03490889 0.05379939 0.00747758 1.0
C C3 1 -0.04102530 -0.00074977 0.50286524 1.0
|
# generated using pymatgen
data_MoC
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711950
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 4 0.33333333 0.66666667 0.42383200 1
Mo Mo1 2 0.00000000 0.00000000 0.25000000 1
C C2 4 0.33333333 0.66666667 0.83354000 1
C C3 2 0.00000000 0.00000000 0.00000000 1
|
data_MoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711952
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.32331506 0.65687988 0.42763004 1.0
Mo Mo0 1 0.72945856 0.36576453 0.58413278 1.0
Mo Mo0 1 0.70118553 0.32856784 0.91168384 1.0
Mo Mo0 1 0.29025680 0.70091953 0.06925100 1.0
Mo Mo1 1 -0.04611023 -0.02441431 0.25609145 1.0
Mo Mo1 1 -0.02689325 0.00487138 0.76084171 1.0
C C2 1 0.30399917 0.69357078 0.84036795 1.0
C C2 1 0.66811511 0.31711090 0.16347336 1.0
C C2 1 0.59604469 0.31072978 0.33514700 1.0
C C2 1 0.27644207 0.66491357 0.66955184 1.0
C C3 1 0.04877308 0.03835712 0.00843915 1.0
C C3 1 -0.00880833 0.05234461 0.49112086 1.0
|
# generated using pymatgen
data_MoC
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711950
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 4 0.33333333 0.66666667 0.42383200 1
Mo Mo1 2 0.00000000 0.00000000 0.25000000 1
C C2 4 0.33333333 0.66666667 0.83354000 1
C C3 2 0.00000000 0.00000000 0.00000000 1
|
data_MoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711952
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.30195784 0.65563055 0.41795193 1.0
Mo Mo0 1 0.65081930 0.38649568 0.58326042 1.0
Mo Mo0 1 0.62670976 0.34137529 0.91105157 1.0
Mo Mo0 1 0.28028463 0.68333766 0.06737660 1.0
Mo Mo1 1 -0.05102535 0.00782131 0.24386682 1.0
Mo Mo1 1 0.01982420 -0.00897452 0.74411129 1.0
C C2 1 0.29408956 0.61649644 0.84331888 1.0
C C2 1 0.65863861 0.39929721 0.17266598 1.0
C C2 1 0.61661424 0.33824124 0.34391262 1.0
C C2 1 0.28313159 0.61493808 0.65358873 1.0
C C3 1 -0.01948048 -0.02221888 -0.00013243 1.0
C C3 1 -0.01807213 -0.02424817 0.49628278 1.0
|
# generated using pymatgen
data_MoC
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711950
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 4 0.33333333 0.66666667 0.42383200 1
Mo Mo1 2 0.00000000 0.00000000 0.25000000 1
C C2 4 0.33333333 0.66666667 0.83354000 1
C C3 2 0.00000000 0.00000000 0.00000000 1
|
data_MoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07357013
_cell_length_b 3.07357013
_cell_length_c 15.42037300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoC
_chemical_formula_sum 'Mo6 C6'
_cell_volume 126.15711952
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.31020411 0.73586133 0.43480869 1.0
Mo Mo0 1 0.66580695 0.33876190 0.57326017 1.0
Mo Mo0 1 0.68777880 0.39977563 0.93077794 1.0
Mo Mo0 1 0.35340351 0.61764899 0.08485801 1.0
Mo Mo1 1 0.00850943 0.01647336 0.23984755 1.0
Mo Mo1 1 -0.03007964 0.03937229 0.75661360 1.0
C C2 1 0.40528504 0.70856713 0.84493011 1.0
C C2 1 0.74887734 0.37293760 0.17104172 1.0
C C2 1 0.61536662 0.32560996 0.32974550 1.0
C C2 1 0.35763822 0.70184238 0.67663823 1.0
C C3 1 -0.00634156 -0.07109954 0.00741774 1.0
C C3 1 0.04261687 0.03990256 0.51057512 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 129
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.00000000 0.00000000 0.00000000 1
S S1 2 0.00000000 0.50000000 0.76789500 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.01314162 0.01277169 -0.01658184 1.0
Fe Fe0 1 0.54836089 0.51582181 0.00185368 1.0
S S1 1 0.04074313 0.46813554 0.76483630 1.0
S S1 1 0.54503758 -0.03910550 0.20902040 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 129
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.00000000 0.00000000 0.00000000 1
S S1 2 0.00000000 0.50000000 0.76789500 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00931653 -0.03202070 0.03012698 1.0
Fe Fe0 1 0.49564103 0.48900538 -0.01076729 1.0
S S1 1 0.00514330 0.45410391 0.75623097 1.0
S S1 1 0.49047102 0.05171042 0.23496828 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 129
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.00000000 0.00000000 0.00000000 1
S S1 2 0.00000000 0.50000000 0.76789500 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.02288057 -0.04798925 0.02099533 1.0
Fe Fe0 1 0.53985912 0.45763127 -0.00943432 1.0
S S1 1 0.01121247 0.51390317 0.75117044 1.0
S S1 1 0.50339714 0.00003884 0.26813519 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 129
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.00000000 0.00000000 0.00000000 1
S S1 2 0.00000000 0.50000000 0.76789500 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.04493408 -0.01866504 -0.01946149 1.0
Fe Fe0 1 0.44811360 0.45068411 0.01759573 1.0
S S1 1 -0.01882571 0.45044466 0.78293686 1.0
S S1 1 0.49398665 0.01076559 0.21038139 1.0
|
# generated using pymatgen
data_FeS
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 129
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.00000000 0.00000000 0.00000000 1
S S1 2 0.00000000 0.50000000 0.76789500 1
|
data_FeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59245050
_cell_length_b 3.59245050
_cell_length_c 5.26832300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS
_chemical_formula_sum 'Fe2 S2'
_cell_volume 67.99139928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.00393920 0.00936666 -0.00055210 1.0
Fe Fe0 1 0.44643597 0.47030137 -0.02021191 1.0
S S1 1 0.00352742 0.49484042 0.74978932 1.0
S S1 1 0.54591466 -0.05035302 0.25413683 1.0
|
# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 187
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333333 0.66666667 0.50000000 1
|
data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 -0.00843143 -0.06139901 -0.01772507 1.0
Al Al1 1 0.35327543 0.59834795 0.45860287 1.0
|
# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 187
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333333 0.66666667 0.50000000 1
|
data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 -0.04241488 0.02824173 0.00158174 1.0
Al Al1 1 0.39238971 0.74324149 0.46030571 1.0
|
# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 187
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333333 0.66666667 0.50000000 1
|
data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 -0.03201081 -0.06743354 0.03063060 1.0
Al Al1 1 0.36978205 0.71337766 0.46841585 1.0
|
# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 187
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333333 0.66666667 0.50000000 1
|
data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.01112616 0.07418214 0.03912809 1.0
Al Al1 1 0.36225427 0.65850147 0.52247889 1.0
|
# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 187
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333333 0.66666667 0.50000000 1
|
data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86726223
_cell_length_b 2.86726223
_cell_length_c 4.67808300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 33.30683628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.03183847 0.04945583 -0.01518341 1.0
Al Al1 1 0.33193093 0.68364965 0.53366842 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 223
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y+1/2, x+1/2, z+1/2'
4 'y+1/2, -x+1/2, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y+1/2, -x+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y+1/2, -x+1/2, -z+1/2'
12 'y+1/2, x+1/2, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y+1/2, x+1/2, -z+1/2'
16 '-y+1/2, -x+1/2, z+1/2'
17 'z, x, y'
18 '-z, -x, -y'
19 'z+1/2, -y+1/2, x+1/2'
20 '-z+1/2, y+1/2, -x+1/2'
21 'z, -x, -y'
22 '-z, x, y'
23 'z+1/2, y+1/2, -x+1/2'
24 '-z+1/2, -y+1/2, x+1/2'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z+1/2, -y+1/2, -x+1/2'
28 'z+1/2, y+1/2, x+1/2'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z+1/2, y+1/2, x+1/2'
32 'z+1/2, -y+1/2, -x+1/2'
33 'y, z, x'
34 '-y, -z, -x'
35 'x+1/2, z+1/2, -y+1/2'
36 '-x+1/2, -z+1/2, y+1/2'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x+1/2, z+1/2, y+1/2'
40 'x+1/2, -z+1/2, -y+1/2'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x+1/2, -z+1/2, -y+1/2'
44 'x+1/2, z+1/2, y+1/2'
45 'y, -z, -x'
46 '-y, z, x'
47 'x+1/2, -z+1/2, y+1/2'
48 '-x+1/2, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.00000000 0.50000000 0.25000000 1
O O1 6 0.00000000 0.25000000 0.50000000 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00921176 0.48832511 0.28260730 1.0
Mg Mg0 1 0.00755964 0.53396426 0.74522061 1.0
Mg Mg0 1 0.27107744 -0.02503400 0.47506362 1.0
Mg Mg0 1 0.76550387 -0.01699245 0.48370865 1.0
Mg Mg0 1 0.51062376 0.28471665 -0.02508328 1.0
Mg Mg0 1 0.49430413 0.76779603 0.00505077 1.0
O O1 1 -0.02766866 0.23869369 0.47880859 1.0
O O1 1 -0.02887684 0.74402133 0.49227928 1.0
O O1 1 0.27812044 0.51282998 0.01529802 1.0
O O1 1 0.75252086 0.52185641 0.01168223 1.0
O O1 1 0.50808134 -0.02638091 0.24918267 1.0
O O1 1 0.52732220 0.01978839 0.76947313 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 223
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y+1/2, x+1/2, z+1/2'
4 'y+1/2, -x+1/2, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y+1/2, -x+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y+1/2, -x+1/2, -z+1/2'
12 'y+1/2, x+1/2, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y+1/2, x+1/2, -z+1/2'
16 '-y+1/2, -x+1/2, z+1/2'
17 'z, x, y'
18 '-z, -x, -y'
19 'z+1/2, -y+1/2, x+1/2'
20 '-z+1/2, y+1/2, -x+1/2'
21 'z, -x, -y'
22 '-z, x, y'
23 'z+1/2, y+1/2, -x+1/2'
24 '-z+1/2, -y+1/2, x+1/2'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z+1/2, -y+1/2, -x+1/2'
28 'z+1/2, y+1/2, x+1/2'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z+1/2, y+1/2, x+1/2'
32 'z+1/2, -y+1/2, -x+1/2'
33 'y, z, x'
34 '-y, -z, -x'
35 'x+1/2, z+1/2, -y+1/2'
36 '-x+1/2, -z+1/2, y+1/2'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x+1/2, z+1/2, y+1/2'
40 'x+1/2, -z+1/2, -y+1/2'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x+1/2, -z+1/2, -y+1/2'
44 'x+1/2, z+1/2, y+1/2'
45 'y, -z, -x'
46 '-y, z, x'
47 'x+1/2, -z+1/2, y+1/2'
48 '-x+1/2, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.00000000 0.50000000 0.25000000 1
O O1 6 0.00000000 0.25000000 0.50000000 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 -0.02488789 0.52171532 0.27390983 1.0
Mg Mg0 1 0.01181333 0.48386843 0.76074699 1.0
Mg Mg0 1 0.25855276 -0.02655128 0.53142320 1.0
Mg Mg0 1 0.77010531 -0.01283585 0.53241284 1.0
Mg Mg0 1 0.47954777 0.26671036 -0.02695315 1.0
Mg Mg0 1 0.47525000 0.75360058 -0.00340919 1.0
O O1 1 0.02949605 0.27838115 0.52043856 1.0
O O1 1 -0.00830313 0.74493996 0.46580376 1.0
O O1 1 0.25035502 0.47303723 -0.01277099 1.0
O O1 1 0.73219499 0.46818982 0.01789141 1.0
O O1 1 0.51363168 -0.00863352 0.21706756 1.0
O O1 1 0.49186208 -0.02344636 0.72500494 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 223
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y+1/2, x+1/2, z+1/2'
4 'y+1/2, -x+1/2, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y+1/2, -x+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y+1/2, -x+1/2, -z+1/2'
12 'y+1/2, x+1/2, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y+1/2, x+1/2, -z+1/2'
16 '-y+1/2, -x+1/2, z+1/2'
17 'z, x, y'
18 '-z, -x, -y'
19 'z+1/2, -y+1/2, x+1/2'
20 '-z+1/2, y+1/2, -x+1/2'
21 'z, -x, -y'
22 '-z, x, y'
23 'z+1/2, y+1/2, -x+1/2'
24 '-z+1/2, -y+1/2, x+1/2'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z+1/2, -y+1/2, -x+1/2'
28 'z+1/2, y+1/2, x+1/2'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z+1/2, y+1/2, x+1/2'
32 'z+1/2, -y+1/2, -x+1/2'
33 'y, z, x'
34 '-y, -z, -x'
35 'x+1/2, z+1/2, -y+1/2'
36 '-x+1/2, -z+1/2, y+1/2'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x+1/2, z+1/2, y+1/2'
40 'x+1/2, -z+1/2, -y+1/2'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x+1/2, -z+1/2, -y+1/2'
44 'x+1/2, z+1/2, y+1/2'
45 'y, -z, -x'
46 '-y, z, x'
47 'x+1/2, -z+1/2, y+1/2'
48 '-x+1/2, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.00000000 0.50000000 0.25000000 1
O O1 6 0.00000000 0.25000000 0.50000000 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 -0.02235113 0.48348235 0.27702606 1.0
Mg Mg0 1 0.00811940 0.48499341 0.76788973 1.0
Mg Mg0 1 0.26164208 0.02578872 0.52921672 1.0
Mg Mg0 1 0.71467663 -0.00761719 0.49898021 1.0
Mg Mg0 1 0.47550747 0.21727984 0.00756165 1.0
Mg Mg0 1 0.47911632 0.77618388 0.01897532 1.0
O O1 1 -0.03337798 0.23240822 0.46464605 1.0
O O1 1 0.01262009 0.78185145 0.48656235 1.0
O O1 1 0.22911082 0.48333805 0.01052985 1.0
O O1 1 0.73104036 0.48685847 -0.01657628 1.0
O O1 1 0.47166775 -0.02178688 0.21741517 1.0
O O1 1 0.52073674 -0.01956368 0.73723314 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 223
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y+1/2, x+1/2, z+1/2'
4 'y+1/2, -x+1/2, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y+1/2, -x+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y+1/2, -x+1/2, -z+1/2'
12 'y+1/2, x+1/2, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y+1/2, x+1/2, -z+1/2'
16 '-y+1/2, -x+1/2, z+1/2'
17 'z, x, y'
18 '-z, -x, -y'
19 'z+1/2, -y+1/2, x+1/2'
20 '-z+1/2, y+1/2, -x+1/2'
21 'z, -x, -y'
22 '-z, x, y'
23 'z+1/2, y+1/2, -x+1/2'
24 '-z+1/2, -y+1/2, x+1/2'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z+1/2, -y+1/2, -x+1/2'
28 'z+1/2, y+1/2, x+1/2'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z+1/2, y+1/2, x+1/2'
32 'z+1/2, -y+1/2, -x+1/2'
33 'y, z, x'
34 '-y, -z, -x'
35 'x+1/2, z+1/2, -y+1/2'
36 '-x+1/2, -z+1/2, y+1/2'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x+1/2, z+1/2, y+1/2'
40 'x+1/2, -z+1/2, -y+1/2'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x+1/2, -z+1/2, -y+1/2'
44 'x+1/2, z+1/2, y+1/2'
45 'y, -z, -x'
46 '-y, z, x'
47 'x+1/2, -z+1/2, y+1/2'
48 '-x+1/2, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.00000000 0.50000000 0.25000000 1
O O1 6 0.00000000 0.25000000 0.50000000 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.02309222 0.48500214 0.26534616 1.0
Mg Mg0 1 0.00449260 0.52482309 0.71596999 1.0
Mg Mg0 1 0.25422682 -0.01739155 0.53465304 1.0
Mg Mg0 1 0.77500790 0.01438128 0.52852030 1.0
Mg Mg0 1 0.53222118 0.21825683 -0.00246275 1.0
Mg Mg0 1 0.49156901 0.76267885 0.02619357 1.0
O O1 1 0.02843111 0.23658133 0.47228307 1.0
O O1 1 -0.02936410 0.75064067 0.51716633 1.0
O O1 1 0.25219030 0.52257358 -0.03466573 1.0
O O1 1 0.77396561 0.51581498 -0.02916893 1.0
O O1 1 0.49356307 0.03449714 0.23729153 1.0
O O1 1 0.51092364 0.00413004 0.73999258 1.0
|
# generated using pymatgen
data_MgO
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 223
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y+1/2, x+1/2, z+1/2'
4 'y+1/2, -x+1/2, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y+1/2, -x+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y+1/2, -x+1/2, -z+1/2'
12 'y+1/2, x+1/2, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y+1/2, x+1/2, -z+1/2'
16 '-y+1/2, -x+1/2, z+1/2'
17 'z, x, y'
18 '-z, -x, -y'
19 'z+1/2, -y+1/2, x+1/2'
20 '-z+1/2, y+1/2, -x+1/2'
21 'z, -x, -y'
22 '-z, x, y'
23 'z+1/2, y+1/2, -x+1/2'
24 '-z+1/2, -y+1/2, x+1/2'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z+1/2, -y+1/2, -x+1/2'
28 'z+1/2, y+1/2, x+1/2'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z+1/2, y+1/2, x+1/2'
32 'z+1/2, -y+1/2, -x+1/2'
33 'y, z, x'
34 '-y, -z, -x'
35 'x+1/2, z+1/2, -y+1/2'
36 '-x+1/2, -z+1/2, y+1/2'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x+1/2, z+1/2, y+1/2'
40 'x+1/2, -z+1/2, -y+1/2'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x+1/2, -z+1/2, -y+1/2'
44 'x+1/2, z+1/2, y+1/2'
45 'y, -z, -x'
46 '-y, z, x'
47 'x+1/2, -z+1/2, y+1/2'
48 '-x+1/2, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 6 0.00000000 0.50000000 0.25000000 1
O O1 6 0.00000000 0.25000000 0.50000000 1
|
data_MgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64057800
_cell_length_b 5.64057800
_cell_length_c 5.64057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgO
_chemical_formula_sum 'Mg6 O6'
_cell_volume 179.46130750
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.02998794 0.47887757 0.26830262 1.0
Mg Mg0 1 -0.00176887 0.50893264 0.78003539 1.0
Mg Mg0 1 0.21965008 0.00093485 0.50715643 1.0
Mg Mg0 1 0.72183223 -0.01499150 0.52785331 1.0
Mg Mg0 1 0.47018825 0.22241799 -0.02107417 1.0
Mg Mg0 1 0.48358776 0.77200585 -0.00234985 1.0
O O1 1 -0.00332821 0.27658971 0.47592087 1.0
O O1 1 -0.00674393 0.75735804 0.52762765 1.0
O O1 1 0.25435638 0.49530072 0.02931256 1.0
O O1 1 0.76155334 0.49672619 0.02875259 1.0
O O1 1 0.48769272 0.00211296 0.26665544 1.0
O O1 1 0.49355189 -0.01402203 0.76263713 1.0
|
# generated using pymatgen
data_Fe8O9
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.10899600 0.21045600 0.57583300 1
Fe Fe1 2 0.20951000 0.44931400 0.11803600 1
Fe Fe2 2 0.32366300 0.68212200 0.67036900 1
Fe Fe3 2 0.45009100 0.89168400 0.21396500 1
O O4 2 0.07663300 0.11988300 0.28416400 1
O O5 2 0.16551500 0.35325700 0.84438900 1
O O6 2 0.27217400 0.54863100 0.38821600 1
O O7 2 0.41424500 0.74423900 0.94327200 1
O O8 1 0.50000000 0.00000000 0.50000000 1
|
data_Fe8O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.11518136 0.22781296 0.57941640 1.0
Fe Fe0 1 0.91446294 0.75645790 0.41213095 1.0
Fe Fe1 1 0.22540791 0.43989025 0.09695162 1.0
Fe Fe1 1 0.75846575 0.58166923 0.89946206 1.0
Fe Fe2 1 0.36038775 0.68975115 0.68207671 1.0
Fe Fe2 1 0.67288576 0.29577263 0.35653270 1.0
Fe Fe3 1 0.48027081 0.88971079 0.21061841 1.0
Fe Fe3 1 0.52693251 0.14229951 0.80229660 1.0
O O4 1 0.05245174 0.14883813 0.27611086 1.0
O O4 1 0.96576691 0.84541831 0.72924229 1.0
O O5 1 0.15988098 0.32184014 0.81982204 1.0
O O5 1 0.83807186 0.63511652 0.15892962 1.0
O O6 1 0.30905726 0.56291803 0.36381417 1.0
O O6 1 0.73408631 0.45927461 0.58867386 1.0
O O7 1 0.37296543 0.77019821 0.96760543 1.0
O O7 1 0.57588047 0.27937287 0.04578750 1.0
O O8 1 0.49864146 0.02458664 0.50001429 1.0
|
# generated using pymatgen
data_Fe8O9
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.10899600 0.21045600 0.57583300 1
Fe Fe1 2 0.20951000 0.44931400 0.11803600 1
Fe Fe2 2 0.32366300 0.68212200 0.67036900 1
Fe Fe3 2 0.45009100 0.89168400 0.21396500 1
O O4 2 0.07663300 0.11988300 0.28416400 1
O O5 2 0.16551500 0.35325700 0.84438900 1
O O6 2 0.27217400 0.54863100 0.38821600 1
O O7 2 0.41424500 0.74423900 0.94327200 1
O O8 1 0.50000000 0.00000000 0.50000000 1
|
data_Fe8O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.10698232 0.21482685 0.55978288 1.0
Fe Fe0 1 0.89577782 0.80769626 0.42820237 1.0
Fe Fe1 1 0.21069013 0.46376947 0.11890526 1.0
Fe Fe1 1 0.78002811 0.58628540 0.90953130 1.0
Fe Fe2 1 0.35150750 0.70728471 0.65046188 1.0
Fe Fe2 1 0.66326732 0.30340576 0.33207466 1.0
Fe Fe3 1 0.44589910 0.85749466 0.21758987 1.0
Fe Fe3 1 0.56209641 0.12411917 0.77379628 1.0
O O4 1 0.09117815 0.08270381 0.26211777 1.0
O O4 1 0.90699584 0.84572280 0.73308746 1.0
O O5 1 0.14084760 0.32490631 0.87251846 1.0
O O5 1 0.80943201 0.61644754 0.16885033 1.0
O O6 1 0.24208379 0.54916601 0.38945608 1.0
O O6 1 0.73947310 0.47662846 0.58184494 1.0
O O7 1 0.43704199 0.72996118 0.94534441 1.0
O O7 1 0.55120920 0.25726922 0.07234288 1.0
O O8 1 0.49405451 -0.03291816 0.50059036 1.0
|
# generated using pymatgen
data_Fe8O9
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.10899600 0.21045600 0.57583300 1
Fe Fe1 2 0.20951000 0.44931400 0.11803600 1
Fe Fe2 2 0.32366300 0.68212200 0.67036900 1
Fe Fe3 2 0.45009100 0.89168400 0.21396500 1
O O4 2 0.07663300 0.11988300 0.28416400 1
O O5 2 0.16551500 0.35325700 0.84438900 1
O O6 2 0.27217400 0.54863100 0.38821600 1
O O7 2 0.41424500 0.74423900 0.94327200 1
O O8 1 0.50000000 0.00000000 0.50000000 1
|
data_Fe8O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.12002739 0.22057453 0.55900263 1.0
Fe Fe0 1 0.89455488 0.76495403 0.41221827 1.0
Fe Fe1 1 0.19887701 0.41943788 0.11028085 1.0
Fe Fe1 1 0.80624133 0.56922375 0.89632697 1.0
Fe Fe2 1 0.30633823 0.69784610 0.64418865 1.0
Fe Fe2 1 0.69044478 0.28498410 0.35687200 1.0
Fe Fe3 1 0.45106275 0.90677856 0.19801400 1.0
Fe Fe3 1 0.57868728 0.08476473 0.81003715 1.0
O O4 1 0.05992492 0.15716372 0.27919762 1.0
O O4 1 0.95569691 0.84585138 0.73667934 1.0
O O5 1 0.18226366 0.38781401 0.85822131 1.0
O O5 1 0.85718808 0.62625169 0.16169188 1.0
O O6 1 0.24144385 0.55173941 0.40183030 1.0
O O6 1 0.72811658 0.48702150 0.59887471 1.0
O O7 1 0.38838010 0.72528074 0.97420209 1.0
O O7 1 0.58880855 0.22324901 0.05663815 1.0
O O8 1 0.49390845 -0.00636188 0.52218150 1.0
|
# generated using pymatgen
data_Fe8O9
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.10899600 0.21045600 0.57583300 1
Fe Fe1 2 0.20951000 0.44931400 0.11803600 1
Fe Fe2 2 0.32366300 0.68212200 0.67036900 1
Fe Fe3 2 0.45009100 0.89168400 0.21396500 1
O O4 2 0.07663300 0.11988300 0.28416400 1
O O5 2 0.16551500 0.35325700 0.84438900 1
O O6 2 0.27217400 0.54863100 0.38821600 1
O O7 2 0.41424500 0.74423900 0.94327200 1
O O8 1 0.50000000 0.00000000 0.50000000 1
|
data_Fe8O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.08115471 0.22806504 0.60480216 1.0
Fe Fe0 1 0.87307268 0.76995325 0.43566896 1.0
Fe Fe1 1 0.21322883 0.48195536 0.09532379 1.0
Fe Fe1 1 0.79588419 0.58523613 0.89624266 1.0
Fe Fe2 1 0.36343787 0.66071921 0.64643980 1.0
Fe Fe2 1 0.68526625 0.30171194 0.31619568 1.0
Fe Fe3 1 0.44894603 0.88981048 0.21849708 1.0
Fe Fe3 1 0.52473984 0.14492341 0.77625241 1.0
O O4 1 0.04626999 0.09748720 0.31923884 1.0
O O4 1 0.91691613 0.86996803 0.72345077 1.0
O O5 1 0.15703481 0.38348115 0.86095914 1.0
O O5 1 0.84443151 0.64092387 0.16932142 1.0
O O6 1 0.27742378 0.54881334 0.36339097 1.0
O O6 1 0.71248602 0.43408760 0.62392752 1.0
O O7 1 0.39969712 0.74644858 0.92224851 1.0
O O7 1 0.61643905 0.24134248 0.05046296 1.0
O O8 1 0.49393269 -0.03300409 0.53361957 1.0
|
# generated using pymatgen
data_Fe8O9
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.10899600 0.21045600 0.57583300 1
Fe Fe1 2 0.20951000 0.44931400 0.11803600 1
Fe Fe2 2 0.32366300 0.68212200 0.67036900 1
Fe Fe3 2 0.45009100 0.89168400 0.21396500 1
O O4 2 0.07663300 0.11988300 0.28416400 1
O O5 2 0.16551500 0.35325700 0.84438900 1
O O6 2 0.27217400 0.54863100 0.38821600 1
O O7 2 0.41424500 0.74423900 0.94327200 1
O O8 1 0.50000000 0.00000000 0.50000000 1
|
data_Fe8O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31101400
_cell_length_b 5.35250522
_cell_length_c 6.82890974
_cell_angle_alpha 82.15087273
_cell_angle_beta 74.66923332
_cell_angle_gamma 80.75265086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe8O9
_chemical_formula_sum 'Fe8 O9'
_cell_volume 183.88123455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.08657453 0.18608244 0.58999328 1.0
Fe Fe0 1 0.88386267 0.76534489 0.45400399 1.0
Fe Fe1 1 0.20808021 0.47267031 0.12897982 1.0
Fe Fe1 1 0.75648232 0.53743090 0.91575845 1.0
Fe Fe2 1 0.29016697 0.71521773 0.66301455 1.0
Fe Fe2 1 0.64575967 0.35116511 0.30458821 1.0
Fe Fe3 1 0.42983734 0.90797376 0.19986777 1.0
Fe Fe3 1 0.53731053 0.10238112 0.80307483 1.0
O O4 1 0.05434234 0.08992461 0.29012442 1.0
O O4 1 0.94513087 0.88426540 0.69043113 1.0
O O5 1 0.17799882 0.38925043 0.82679255 1.0
O O5 1 0.82999280 0.61746602 0.14205214 1.0
O O6 1 0.24109959 0.52425997 0.38208377 1.0
O O6 1 0.69576842 0.45165749 0.61169531 1.0
O O7 1 0.40333048 0.77249442 0.92838406 1.0
O O7 1 0.56320965 0.27514168 0.08182774 1.0
O O8 1 0.52999450 0.01437638 0.50156890 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
O O1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.01975773 0.02697474 0.00784845 1.0
Ti Ti0 1 0.47716823 0.46504680 -0.00484563 1.0
Ti Ti0 1 0.53778374 -0.00911962 0.46733949 1.0
Ti Ti0 1 0.02650820 0.45665252 0.49332220 1.0
O O1 1 -0.00459743 -0.03678928 0.51750334 1.0
O O1 1 0.50059131 -0.04341773 0.03294350 1.0
O O1 1 -0.03151708 0.53359362 0.00673984 1.0
O O1 1 0.51672026 0.48491248 0.46476286 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
O O1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.01486687 0.00914297 0.02244639 1.0
Ti Ti0 1 0.51100191 0.47022767 0.00096276 1.0
Ti Ti0 1 0.53851508 -0.01963777 0.52740069 1.0
Ti Ti0 1 0.00122728 0.49045280 0.49354580 1.0
O O1 1 0.01331799 0.03117196 0.46285244 1.0
O O1 1 0.49614999 -0.03127379 0.02676979 1.0
O O1 1 0.03041378 0.51496619 -0.00309997 1.0
O O1 1 0.49772138 0.47861255 0.49484727 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
O O1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 -0.04248905 0.00449374 0.00259297 1.0
Ti Ti0 1 0.51004642 0.49939801 -0.00410431 1.0
Ti Ti0 1 0.48491151 0.02329584 0.50642924 1.0
Ti Ti0 1 -0.04650628 0.50521267 0.53152121 1.0
O O1 1 -0.02393164 -0.01363707 0.50999815 1.0
O O1 1 0.49929645 0.02507741 -0.00088686 1.0
O O1 1 -0.00350346 0.53354420 -0.02803339 1.0
O O1 1 0.53279085 0.48355867 0.46773794 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
O O1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00842035 0.02452355 0.00914930 1.0
Ti Ti0 1 0.47821802 0.53325782 -0.02875557 1.0
Ti Ti0 1 0.50711298 0.03762003 0.51794633 1.0
Ti Ti0 1 0.04137118 0.53853583 0.47058153 1.0
O O1 1 -0.00580496 -0.04601786 0.51572530 1.0
O O1 1 0.48169461 -0.01916769 -0.02858950 1.0
O O1 1 0.00065684 0.49790297 -0.01792882 1.0
O O1 1 0.46616783 0.51814407 0.54160675 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
O O1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28937000
_cell_length_b 4.28937000
_cell_length_c 4.28937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti4 O4'
_cell_volume 78.91881036
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.03315162 0.03500529 -0.03843989 1.0
Ti Ti0 1 0.48860718 0.47767140 0.00743964 1.0
Ti Ti0 1 0.50209614 -0.02216433 0.46711979 1.0
Ti Ti0 1 -0.04368751 0.51895823 0.49334729 1.0
O O1 1 0.01745869 0.02677928 0.52956728 1.0
O O1 1 0.46267353 0.03924034 0.02853987 1.0
O O1 1 0.02361009 0.50315690 0.02645118 1.0
O O1 1 0.49049559 0.47535602 0.51292685 1.0
|
# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 6 0.17009683 0.34019366 0.75000000 1
Al Al1 2 0.33333333 0.66666667 0.25000000 1
|
data_Ti3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.14135648 0.31716165 0.76938876 1.0
Ti Ti0 1 0.87948760 0.69881734 0.26883454 1.0
Ti Ti0 1 0.81838193 0.14352727 0.22422229 1.0
Ti Ti0 1 0.12530889 0.79779343 0.78433701 1.0
Ti Ti0 1 0.64036501 0.84580713 0.72782788 1.0
Ti Ti0 1 0.34082340 0.19371926 0.28200419 1.0
Al Al1 1 0.35152744 0.65593007 0.20918072 1.0
Al Al1 1 0.62449980 0.30234176 0.75433032 1.0
|
# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 6 0.17009683 0.34019366 0.75000000 1
Al Al1 2 0.33333333 0.66666667 0.25000000 1
|
data_Ti3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.12918931 0.30999742 0.71365848 1.0
Ti Ti0 1 0.83726862 0.67758069 0.26335023 1.0
Ti Ti0 1 0.87964823 0.20744383 0.28440056 1.0
Ti Ti0 1 0.16704347 0.79743128 0.71868115 1.0
Ti Ti0 1 0.66142788 0.81240450 0.75291566 1.0
Ti Ti0 1 0.34928427 0.18141259 0.23695835 1.0
Al Al1 1 0.32355470 0.63116973 0.26482027 1.0
Al Al1 1 0.64632762 0.33315343 0.78377162 1.0
|
# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 6 0.17009683 0.34019366 0.75000000 1
Al Al1 2 0.33333333 0.66666667 0.25000000 1
|
data_Ti3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.17757446 0.31679037 0.76491537 1.0
Ti Ti0 1 0.78037277 0.62895520 0.26313330 1.0
Ti Ti0 1 0.81512723 0.16715321 0.21963634 1.0
Ti Ti0 1 0.13723163 0.83357494 0.74487305 1.0
Ti Ti0 1 0.63705425 0.84354650 0.77932502 1.0
Ti Ti0 1 0.33043501 0.13345362 0.28422454 1.0
Al Al1 1 0.35202157 0.67647164 0.23864832 1.0
Al Al1 1 0.70508780 0.36001515 0.74234490 1.0
|
# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 6 0.17009683 0.34019366 0.75000000 1
Al Al1 2 0.33333333 0.66666667 0.25000000 1
|
data_Ti3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.14315241 0.34106065 0.72085495 1.0
Ti Ti0 1 0.85147084 0.68904821 0.25493542 1.0
Ti Ti0 1 0.87336783 0.19734769 0.21569134 1.0
Ti Ti0 1 0.14035835 0.80279592 0.71917345 1.0
Ti Ti0 1 0.64898235 0.82912232 0.78156933 1.0
Ti Ti0 1 0.34421008 0.19531536 0.25225204 1.0
Al Al1 1 0.31812443 0.67593077 0.28726094 1.0
Al Al1 1 0.69391808 0.36487157 0.75029763 1.0
|
# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 6 0.17009683 0.34019366 0.75000000 1
Al Al1 2 0.33333333 0.66666667 0.25000000 1
|
data_Ti3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74769791
_cell_length_b 5.74769791
_cell_length_c 4.63054727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 132.48015334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.16205480 0.36913067 0.76929450 1.0
Ti Ti0 1 0.82641494 0.63406387 0.27643548 1.0
Ti Ti0 1 0.82328520 0.17884636 0.26676656 1.0
Ti Ti0 1 0.17328654 0.80873732 0.73495980 1.0
Ti Ti0 1 0.66310055 0.84344953 0.75307669 1.0
Ti Ti0 1 0.31141306 0.16567323 0.26013078 1.0
Al Al1 1 0.35994181 0.70665144 0.22734380 1.0
Al Al1 1 0.70259279 0.36377414 0.78185254 1.0
|
# generated using pymatgen
data_Fe9O10
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.19290900 0.38892100 0.38794300 1
Fe Fe1 2 0.20143600 0.90367800 0.38565000 1
Fe Fe2 2 0.38129700 0.29496400 0.80075700 1
Fe Fe3 2 0.40738800 0.80566900 0.80432500 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
O O5 2 0.11196400 0.44623300 0.70448100 1
O O6 2 0.12189500 0.94683700 0.68413600 1
O O7 2 0.32260100 0.83005800 0.11220700 1
O O8 2 0.33136700 0.36809700 0.09773600 1
O O9 2 0.49896300 0.73397000 0.48327800 1
|
data_Fe9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.17401098 0.42272689 0.38779455 1.0
Fe Fe0 1 0.81447401 0.64133493 0.63298591 1.0
Fe Fe1 1 0.19852464 0.88933879 0.37325500 1.0
Fe Fe1 1 0.78644668 0.12988949 0.60712039 1.0
Fe Fe2 1 0.38058630 0.32110643 0.82048457 1.0
Fe Fe2 1 0.60989457 0.70965183 0.20544051 1.0
Fe Fe3 1 0.44636465 0.82315664 0.80199436 1.0
Fe Fe3 1 0.61084285 0.21713694 0.19749248 1.0
Fe Fe4 1 -0.01052171 0.51904242 0.01118497 1.0
O O5 1 0.07950196 0.41742857 0.68022073 1.0
O O5 1 0.91762773 0.54914627 0.29872648 1.0
O O6 1 0.12682241 0.94567779 0.70905002 1.0
O O6 1 0.87795713 0.03547218 0.32406407 1.0
O O7 1 0.30387952 0.80950134 0.11778257 1.0
O O7 1 0.69125761 0.15443927 0.89568406 1.0
O O8 1 0.34936409 0.37777029 0.10445721 1.0
O O8 1 0.67318438 0.60660602 0.92078620 1.0
O O9 1 0.46428671 0.71852384 0.48249059 1.0
O O9 1 0.51355299 0.25942056 0.51079980 1.0
|
# generated using pymatgen
data_Fe9O10
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.19290900 0.38892100 0.38794300 1
Fe Fe1 2 0.20143600 0.90367800 0.38565000 1
Fe Fe2 2 0.38129700 0.29496400 0.80075700 1
Fe Fe3 2 0.40738800 0.80566900 0.80432500 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
O O5 2 0.11196400 0.44623300 0.70448100 1
O O6 2 0.12189500 0.94683700 0.68413600 1
O O7 2 0.32260100 0.83005800 0.11220700 1
O O8 2 0.33136700 0.36809700 0.09773600 1
O O9 2 0.49896300 0.73397000 0.48327800 1
|
data_Fe9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.21007465 0.39873793 0.39671189 1.0
Fe Fe0 1 0.84763346 0.62161321 0.58962542 1.0
Fe Fe1 1 0.15611076 0.88157849 0.36433676 1.0
Fe Fe1 1 0.78875026 0.06111036 0.57739770 1.0
Fe Fe2 1 0.37087494 0.29055437 0.81759059 1.0
Fe Fe2 1 0.63135495 0.70856545 0.19984740 1.0
Fe Fe3 1 0.38919594 0.81248673 0.80569341 1.0
Fe Fe3 1 0.59101885 0.22380605 0.17980570 1.0
Fe Fe4 1 -0.00312943 0.47339214 -0.00345233 1.0
O O5 1 0.13072618 0.43503965 0.69815854 1.0
O O5 1 0.86449355 0.54039680 0.28847885 1.0
O O6 1 0.12091406 0.91197666 0.68424210 1.0
O O6 1 0.88926565 0.04194466 0.32713423 1.0
O O7 1 0.34559758 0.83926571 0.09361064 1.0
O O7 1 0.64974259 0.13932618 0.88300288 1.0
O O8 1 0.31785153 0.33943619 0.09107527 1.0
O O8 1 0.65132863 0.63253321 0.89759433 1.0
O O9 1 0.48624893 0.73161864 0.45573653 1.0
O O9 1 0.50155196 0.23916204 0.49645311 1.0
|
# generated using pymatgen
data_Fe9O10
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.19290900 0.38892100 0.38794300 1
Fe Fe1 2 0.20143600 0.90367800 0.38565000 1
Fe Fe2 2 0.38129700 0.29496400 0.80075700 1
Fe Fe3 2 0.40738800 0.80566900 0.80432500 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
O O5 2 0.11196400 0.44623300 0.70448100 1
O O6 2 0.12189500 0.94683700 0.68413600 1
O O7 2 0.32260100 0.83005800 0.11220700 1
O O8 2 0.33136700 0.36809700 0.09773600 1
O O9 2 0.49896300 0.73397000 0.48327800 1
|
data_Fe9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.20845286 0.37826856 0.36157954 1.0
Fe Fe0 1 0.80639380 0.64326695 0.63571950 1.0
Fe Fe1 1 0.23035451 0.92301401 0.39604146 1.0
Fe Fe1 1 0.83358854 0.10161735 0.61086732 1.0
Fe Fe2 1 0.39650817 0.30125115 0.81991984 1.0
Fe Fe2 1 0.65386310 0.72973689 0.18924399 1.0
Fe Fe3 1 0.42211973 0.80800269 0.81630312 1.0
Fe Fe3 1 0.59765824 0.19249636 0.17431029 1.0
Fe Fe4 1 -0.03322901 0.48044424 0.00137458 1.0
O O5 1 0.10802401 0.47428944 0.72224801 1.0
O O5 1 0.88382544 0.58097699 0.28750431 1.0
O O6 1 0.10154702 0.92463785 0.69728084 1.0
O O6 1 0.84748691 0.06327495 0.29100950 1.0
O O7 1 0.31777982 0.81672564 0.07998842 1.0
O O7 1 0.68300033 0.18702814 0.90365003 1.0
O O8 1 0.31505533 0.36028377 0.07306213 1.0
O O8 1 0.66566294 0.61826503 0.91499629 1.0
O O9 1 0.51442999 0.70726892 0.45475603 1.0
O O9 1 0.49967404 0.25218413 0.52971207 1.0
|
# generated using pymatgen
data_Fe9O10
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.19290900 0.38892100 0.38794300 1
Fe Fe1 2 0.20143600 0.90367800 0.38565000 1
Fe Fe2 2 0.38129700 0.29496400 0.80075700 1
Fe Fe3 2 0.40738800 0.80566900 0.80432500 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
O O5 2 0.11196400 0.44623300 0.70448100 1
O O6 2 0.12189500 0.94683700 0.68413600 1
O O7 2 0.32260100 0.83005800 0.11220700 1
O O8 2 0.33136700 0.36809700 0.09773600 1
O O9 2 0.49896300 0.73397000 0.48327800 1
|
data_Fe9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.16136074 0.38122653 0.38624889 1.0
Fe Fe0 1 0.79196585 0.58433629 0.61915048 1.0
Fe Fe1 1 0.20997165 0.89055158 0.37811573 1.0
Fe Fe1 1 0.77855872 0.13039387 0.60567875 1.0
Fe Fe2 1 0.36716154 0.28358765 0.77269950 1.0
Fe Fe2 1 0.65855026 0.71910958 0.20671296 1.0
Fe Fe3 1 0.45771460 0.84032445 0.79416800 1.0
Fe Fe3 1 0.56863005 0.22372716 0.18390562 1.0
Fe Fe4 1 0.00273546 0.53306003 0.02115316 1.0
O O5 1 0.10623633 0.47337842 0.72748423 1.0
O O5 1 0.90074890 0.53521385 0.28347263 1.0
O O6 1 0.10992193 0.94978480 0.69889547 1.0
O O6 1 0.92798160 0.08748700 0.31954360 1.0
O O7 1 0.31917508 0.84422754 0.12071998 1.0
O O7 1 0.67383440 0.16283272 0.91491835 1.0
O O8 1 0.31629255 0.39195175 0.11611488 1.0
O O8 1 0.71290590 0.65279834 0.90921264 1.0
O O9 1 0.53465731 0.73411384 0.46781715 1.0
O O9 1 0.51350875 0.25270834 0.51141008 1.0
|
# generated using pymatgen
data_Fe9O10
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 2
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 2 0.19290900 0.38892100 0.38794300 1
Fe Fe1 2 0.20143600 0.90367800 0.38565000 1
Fe Fe2 2 0.38129700 0.29496400 0.80075700 1
Fe Fe3 2 0.40738800 0.80566900 0.80432500 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
O O5 2 0.11196400 0.44623300 0.70448100 1
O O6 2 0.12189500 0.94683700 0.68413600 1
O O7 2 0.32260100 0.83005800 0.11220700 1
O O8 2 0.33136700 0.36809700 0.09773600 1
O O9 2 0.49896300 0.73397000 0.48327800 1
|
data_Fe9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.63351808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.16017145 0.35836907 0.35748113 1.0
Fe Fe0 1 0.77152397 0.59597747 0.59585331 1.0
Fe Fe1 1 0.17058404 0.90403047 0.37021021 1.0
Fe Fe1 1 0.80851826 0.12539822 0.61483787 1.0
Fe Fe2 1 0.38231354 0.32993550 0.78765175 1.0
Fe Fe2 1 0.63138393 0.73116587 0.21046255 1.0
Fe Fe3 1 0.37956744 0.78212391 0.78669356 1.0
Fe Fe3 1 0.63443688 0.20687163 0.18248817 1.0
Fe Fe4 1 0.00872149 0.51708442 -0.01285706 1.0
O O5 1 0.08008715 0.43147613 0.67274497 1.0
O O5 1 0.86903306 0.57535917 0.30315898 1.0
O O6 1 0.17045432 0.98061948 0.72038102 1.0
O O6 1 0.91516930 0.06961290 0.30020929 1.0
O O7 1 0.34238550 0.84776640 0.13936654 1.0
O O7 1 0.70901344 0.19360103 0.88175336 1.0
O O8 1 0.29304103 0.34005091 0.09501925 1.0
O O8 1 0.68162448 0.60568472 0.87232619 1.0
O O9 1 0.50223471 0.73588146 0.46099202 1.0
O O9 1 0.47554991 0.23461345 0.48733860 1.0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.